trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid

C71H94N12O13 — CID 163773339

IUPACtrans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C1CC1)C1CCCC1.Cc1nnn(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1N(C)C(=O)OC1CCCC1.Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1NCC1CCCC1
InChIInChI=1S/C26H34N4O5.C23H30N4O5.C22H30N4O3/c1-29(19-6-2-3-7-19)26(33)34-16-23-24(27-28-30(23)20-11-12-20)17-9-13-21(14-10-17)35-22-8-4-5-18(15-22)25(31)32;1-15-21(26(2)23(30)32-18-7-3-4-8-18)27(25-24-15)17-10-12-19(13-11-17)31-20-9-5-6-16(14-20)22(28)29;1-26-21(23-14-15-5-2-3-6-15)20(24-25-26)16-9-11-18(12-10-16)29-19-8-4-7-17(13-19)22(27)28/h9-10,13-14,18-20,22H,2-8,11-12,15-16H2,1H3,(H,31,32);10-13,16,18,20H,3-9,14H2,1-2H3,(H,28,29);9-12,15,17,19,23H,2-8,13-14H2,1H3,(H,27,28)/t18-,22-;16-,20-;17-,19-/m000/s1
InChIKeyMIHCLUZNRWQUBE-GXYQLGLOSA-N
MW1323.60 g/mol
LogP13.03
Rot. Bonds21

About trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163773339) has the molecular formula C71H94N12O13 and a molecular weight of 1323.60 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID163773339
Molecular FormulaC71H94N12O13
Molecular Weight1323.60 g/mol
Exact Mass1322.71
IUPAC Nametrans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C1CC1)C1CCCC1.Cc1nnn(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1N(C)C(=O)OC1CCCC1.Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1NCC1CCCC1
InChIInChI=1S/C26H34N4O5.C23H30N4O5.C22H30N4O3/c1-29(19-6-2-3-7-19)26(33)34-16-23-24(27-28-30(23)20-11-12-20)17-9-13-21(14-10-17)35-22-8-4-5-18(15-22)25(31)32;1-15-21(26(2)23(30)32-18-7-3-4-8-18)27(25-24-15)17-10-12-19(13-11-17)31-20-9-5-6-16(14-20)22(28)29;1-26-21(23-14-15-5-2-3-6-15)20(24-25-26)16-9-11-18(12-10-16)29-19-8-4-7-17(13-19)22(27)28/h9-10,13-14,18-20,22H,2-8,11-12,15-16H2,1H3,(H,31,32);10-13,16,18,20H,3-9,14H2,1-2H3,(H,28,29);9-12,15,17,19,23H,2-8,13-14H2,1H3,(H,27,28)/t18-,22-;16-,20-;17-,19-/m000/s1
InChIKeyMIHCLUZNRWQUBE-GXYQLGLOSA-N
XLogP13.03
TPSA302.83 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.60
LogP ≤ 513.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 163773339) is trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid is CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C1CC1)C1CCCC1.Cc1nnn(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1N(C)C(=O)OC1CCCC1.Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1NCC1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is MIHCLUZNRWQUBE-GXYQLGLOSA-N. The full InChI is InChI=1S/C26H34N4O5.C23H30N4O5.C22H30N4O3/c1-29(19-6-2-3-7-19)26(33)34-16-23-24(27-28-30(23)20-11-12-20)17-9-13-21(14-10-17)35-22-8-4-5-18(15-22)25(31)32;1-15-21(26(2)23(30)32-18-7-3-4-8-18)27(25-24-15)17-10-12-19(13-11-17)31-20-9-5-6-16(14-20)22(28)29;1-26-21(23-14-15-5-2-3-6-15)20(24-25-26)16-9-11-18(12-10-16)29-19-8-4-7-17(13-19)22(27)28/h9-10,13-14,18-20,22H,2-8,11-12,15-16H2,1H3,(H,31,32);10-13,16,18,20H,3-9,14H2,1-2H3,(H,28,29);9-12,15,17,19,23H,2-8,13-14H2,1H3,(H,27,28)/t18-,22-;16-,20-;17-,19-/m000/s1.
What are the key properties of trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 1323.60 g/mol, XLogP of 13.03, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[5-(cyclopentylmethylamino)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[cyclopentyloxycarbonyl(methyl)amino]-4-methyltriazol-1-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163773339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).