4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid

C27H29F3N2O4 — CID 170169894

IUPAC4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2CN(CC(F)(F)F)CC[C@@H]2Cc2c(C)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C27H29F3N2O4/c1-16-12-17(2)24-21(9-11-32(24)26(34)35)22(16)13-20-8-10-31(15-27(28,29)30)14-23(20)18-4-6-19(7-5-18)25(33)36-3/h4-7,9,11-12,20,23H,8,10,13-15H2,1-3H3,(H,34,35)/t20-,23-/m1/s1
InChIKeyNJBVPYQJWPZNMU-NFBKMPQASA-N
MW502.53 g/mol
LogP5.78
Rot. Bonds5

About 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid

4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid (PubChem CID 170169894) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid
PubChem CID170169894
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2CN(CC(F)(F)F)CC[C@@H]2Cc2c(C)cc(C)c3c2ccn3C(=O)O)cc1
InChIInChI=1S/C27H29F3N2O4/c1-16-12-17(2)24-21(9-11-32(24)26(34)35)22(16)13-20-8-10-31(15-27(28,29)30)14-23(20)18-4-6-19(7-5-18)25(33)36-3/h4-7,9,11-12,20,23H,8,10,13-15H2,1-3H3,(H,34,35)/t20-,23-/m1/s1
InChIKeyNJBVPYQJWPZNMU-NFBKMPQASA-N
XLogP5.78
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-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

Related Compounds

tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
CID 169209602
tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
CID 169209688
4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2-fluoroethyl)piperidin-3-yl]benzoic acid
CID 169209489
4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 169209511
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958132
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 171842411
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
CID 171842446
tert-butyl 4-[[2-(3-hydroxy-4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840164

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid?
The IUPAC name of 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid (CID 170169894) is 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid.
What is the SMILES notation for 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid?
The canonical SMILES for 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid is COC(=O)c1ccc([C@H]2CN(CC(F)(F)F)CC[C@@H]2Cc2c(C)cc(C)c3c2ccn3C(=O)O)cc1.
What is the InChIKey of 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid?
The InChIKey is NJBVPYQJWPZNMU-NFBKMPQASA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-16-12-17(2)24-21(9-11-32(24)26(34)35)22(16)13-20-8-10-31(15-27(28,29)30)14-23(20)18-4-6-19(7-5-18)25(33)36-3/h4-7,9,11-12,20,23H,8,10,13-15H2,1-3H3,(H,34,35)/t20-,23-/m1/s1.
What are the key properties of 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid?
4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid has a molecular weight of 502.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid is sourced from PubChem (CID 170169894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).