lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide

C69H89F9LiN15O14 — CID 163957574

IUPAClithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CN)nc2C(F)(F)F)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNC(=O)OC3CCCC3)nc2C(F)(F)F)C1.Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1CNC(=O)OC1CCCC1.[Li+].[OH-]
InChIInChI=1S/C26H34F3N5O5.C23H28F3N5O5.C20H26F3N5O3.Li.H2O/c1-15(2)37-24(35)16-7-6-10-18(13-16)38-21-12-11-19(31-23(21)26(27,28)29)22-20(34(3)33-32-22)14-30-25(36)39-17-8-4-5-9-17;1-31-17(12-27-22(34)36-14-6-2-3-7-14)19(29-30-31)16-9-10-18(20(28-16)23(24,25)26)35-15-8-4-5-13(11-15)21(32)33;1-11(2)30-19(29)12-5-4-6-13(9-12)31-16-8-7-14(25-18(16)20(21,22)23)17-15(10-24)28(3)27-26-17;;/h11-12,15-18H,4-10,13-14H2,1-3H3,(H,30,36);9-10,13-15H,2-8,11-12H2,1H3,(H,27,34)(H,32,33);7-8,11-13H,4-6,9-10,24H2,1-3H3;;1H2/q;;;+1;/p-1/t16-,18-;13-,15-;12-,13-;;/m000../s1
InChIKeySESOJJBYXJDCMP-YKNNYZPUSA-M
MW1530.48 g/mol
LogP9.11
Rot. Bonds21

About lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide

lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide (PubChem CID 163957574) has the molecular formula C69H89F9LiN15O14 and a molecular weight of 1530.48 g/mol. Its IUPAC name is lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide
PubChem CID163957574
Molecular FormulaC69H89F9LiN15O14
Molecular Weight1530.48 g/mol
Exact Mass1529.67
IUPAC Namelithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CN)nc2C(F)(F)F)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNC(=O)OC3CCCC3)nc2C(F)(F)F)C1.Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1CNC(=O)OC1CCCC1.[Li+].[OH-]
InChIInChI=1S/C26H34F3N5O5.C23H28F3N5O5.C20H26F3N5O3.Li.H2O/c1-15(2)37-24(35)16-7-6-10-18(13-16)38-21-12-11-19(31-23(21)26(27,28)29)22-20(34(3)33-32-22)14-30-25(36)39-17-8-4-5-9-17;1-31-17(12-27-22(34)36-14-6-2-3-7-14)19(29-30-31)16-9-10-18(20(28-16)23(24,25)26)35-15-8-4-5-13(11-15)21(32)33;1-11(2)30-19(29)12-5-4-6-13(9-12)31-16-8-7-14(25-18(16)20(21,22)23)17-15(10-24)28(3)27-26-17;;/h11-12,15-18H,4-10,13-14H2,1-3H3,(H,30,36);9-10,13-15H,2-8,11-12H2,1H3,(H,27,34)(H,32,33);7-8,11-13H,4-6,9-10,24H2,1-3H3;;1H2/q;;;+1;/p-1/t16-,18-;13-,15-;12-,13-;;/m000../s1
InChIKeySESOJJBYXJDCMP-YKNNYZPUSA-M
XLogP9.11
TPSA381.07 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.48
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide?
The IUPAC name of lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide (CID 163957574) is lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide?
The canonical SMILES for lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide is CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CN)nc2C(F)(F)F)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNC(=O)OC3CCCC3)nc2C(F)(F)F)C1.Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1CNC(=O)OC1CCCC1.[Li+].[OH-].
What is the InChIKey of lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide?
The InChIKey is SESOJJBYXJDCMP-YKNNYZPUSA-M. The full InChI is InChI=1S/C26H34F3N5O5.C23H28F3N5O5.C20H26F3N5O3.Li.H2O/c1-15(2)37-24(35)16-7-6-10-18(13-16)38-21-12-11-19(31-23(21)26(27,28)29)22-20(34(3)33-32-22)14-30-25(36)39-17-8-4-5-9-17;1-31-17(12-27-22(34)36-14-6-2-3-7-14)19(29-30-31)16-9-10-18(20(28-16)23(24,25)26)35-15-8-4-5-13(11-15)21(32)33;1-11(2)30-19(29)12-5-4-6-13(9-12)31-16-8-7-14(25-18(16)20(21,22)23)17-15(10-24)28(3)27-26-17;;/h11-12,15-18H,4-10,13-14H2,1-3H3,(H,30,36);9-10,13-15H,2-8,11-12H2,1H3,(H,27,34)(H,32,33);7-8,11-13H,4-6,9-10,24H2,1-3H3;;1H2/q;;;+1;/p-1/t16-,18-;13-,15-;12-,13-;;/m000../s1.
What are the key properties of lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide?
lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide has a molecular weight of 1530.48 g/mol, XLogP of 9.11, 21 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-propan-2-yl (1S,3S)-3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide is sourced from PubChem (CID 163957574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).