(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C19H16ClF3N2O3 — CID 167436537

IUPAC(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)CN1
InChIInChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-18(27)13-9-16(26)24-10-13)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H,24,26)(H,25,27)/t13-,17-/m0/s1
InChIKeyWUBBFNQDAVWSFT-GUYCJALGSA-N
MW412.80 g/mol
LogP3.58
Rot. Bonds5

About (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 167436537) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID167436537
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)CN1
InChIInChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-18(27)13-9-16(26)24-10-13)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H,24,26)(H,25,27)/t13-,17-/m0/s1
InChIKeyWUBBFNQDAVWSFT-GUYCJALGSA-N
XLogP3.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899012
N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 175380301
(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 167436526
(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 167436510
N-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 78982260
(4S)-N-[(R)-(4-chloro-3-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520786
N-[1-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78981822
5-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 78981922
N-[(R)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethoxy)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 175417175
(3S)-N-[1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476956
(4S)-N-[(S)-(5-chloro-6-cyclopropyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520881
N-(5-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)benzamide
CID 71789114

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 167436537) is (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)CN1.
What is the InChIKey of (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WUBBFNQDAVWSFT-GUYCJALGSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-18(27)13-9-16(26)24-10-13)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H,24,26)(H,25,27)/t13-,17-/m0/s1.
What are the key properties of (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 167436537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).