(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

C29H32F7N3O3 — CID 143926068

IUPAC(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CC[C@H](C(=O)O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F7N3O3/c1-16-10-22(30)4-5-24(16)25-14-23(38-8-6-18(15-38)26(40)41)7-9-39(25)27(42)37(3)17(2)19-11-20(28(31,32)33)13-21(12-19)29(34,35)36/h4-5,10-13,17-18,23,25H,6-9,14-15H2,1-3H3,(H,40,41)/t17-,18+,23+,25-/m1/s1
InChIKeyTYGBGYZLMKOEBF-GMMXXOHYSA-N
MW603.58 g/mol
LogP6.90
Rot. Bonds5

About (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 143926068) has the molecular formula C29H32F7N3O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID143926068
Molecular FormulaC29H32F7N3O3
Molecular Weight603.58 g/mol
Exact Mass603.23
IUPAC Name(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CC[C@H](C(=O)O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F7N3O3/c1-16-10-22(30)4-5-24(16)25-14-23(38-8-6-18(15-38)26(40)41)7-9-39(25)27(42)37(3)17(2)19-11-20(28(31,32)33)13-21(12-19)29(34,35)36/h4-5,10-13,17-18,23,25H,6-9,14-15H2,1-3H3,(H,40,41)/t17-,18+,23+,25-/m1/s1
InChIKeyTYGBGYZLMKOEBF-GMMXXOHYSA-N
XLogP6.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-[(3R)-4-acetyl-3-hydroxypiperazin-1-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 143395490
(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10290124
(5R)-3-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 143926082
3-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 44611704
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
CID 89135166
tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 90919304
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 129233486
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 123240462
1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2,6-dimethylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 91562350
(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide
CID 162026943

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid (CID 143926068) is (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CC[C@H](C(=O)O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is TYGBGYZLMKOEBF-GMMXXOHYSA-N. The full InChI is InChI=1S/C29H32F7N3O3/c1-16-10-22(30)4-5-24(16)25-14-23(38-8-6-18(15-38)26(40)41)7-9-39(25)27(42)37(3)17(2)19-11-20(28(31,32)33)13-21(12-19)29(34,35)36/h4-5,10-13,17-18,23,25H,6-9,14-15H2,1-3H3,(H,40,41)/t17-,18+,23+,25-/m1/s1.
What are the key properties of (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 603.58 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 143926068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).