propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride

C27H29ClF6N2O4 — CID 87981530

IUPACpropan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)[NH+](C(=O)OC(C)C)c2ccccc21.[Cl-]
InChIInChI=1S/C27H28F6N2O4.ClH/c1-15(2)39-25(37)35-21-7-5-4-6-20(21)23(13-22(35)17-8-9-17)34(24(36)38-3)14-16-10-18(26(28,29)30)12-19(11-16)27(31,32)33;/h4-7,10-12,15,17,22-23H,8-9,13-14H2,1-3H3;1H/t22-,23-;/m0./s1
InChIKeyHOSYKZIXIVCUAS-SJEIDVEUSA-N
MW594.98 g/mol
LogP3.28
Rot. Bonds5

About propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride

propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride (PubChem CID 87981530) has the molecular formula C27H29ClF6N2O4 and a molecular weight of 594.98 g/mol. Its IUPAC name is propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride.

Molecular Properties

Compound Namepropan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride
PubChem CID87981530
Molecular FormulaC27H29ClF6N2O4
Molecular Weight594.98 g/mol
Exact Mass594.17
IUPAC Namepropan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)[NH+](C(=O)OC(C)C)c2ccccc21.[Cl-]
InChIInChI=1S/C27H28F6N2O4.ClH/c1-15(2)39-25(37)35-21-7-5-4-6-20(21)23(13-22(35)17-8-9-17)34(24(36)38-3)14-16-10-18(26(28,29)30)12-19(11-16)27(31,32)33;/h4-7,10-12,15,17,22-23H,8-9,13-14H2,1-3H3;1H/t22-,23-;/m0./s1
InChIKeyHOSYKZIXIVCUAS-SJEIDVEUSA-N
XLogP3.28
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.98
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride?
The IUPAC name of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride (CID 87981530) is propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride.
What is the SMILES notation for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride?
The canonical SMILES for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)[NH+](C(=O)OC(C)C)c2ccccc21.[Cl-].
What is the InChIKey of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride?
The InChIKey is HOSYKZIXIVCUAS-SJEIDVEUSA-N. The full InChI is InChI=1S/C27H28F6N2O4.ClH/c1-15(2)39-25(37)35-21-7-5-4-6-20(21)23(13-22(35)17-8-9-17)34(24(36)38-3)14-16-10-18(26(28,29)30)12-19(11-16)27(31,32)33;/h4-7,10-12,15,17,22-23H,8-9,13-14H2,1-3H3;1H/t22-,23-;/m0./s1.
What are the key properties of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride?
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride has a molecular weight of 594.98 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-1,2,3,4-tetrahydroquinolin-1-ium-1-carboxylate chloride is sourced from PubChem (CID 87981530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).