(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H16ClF3N2O2 — CID 120935657

IUPAC(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)cc1Cl
InChIInChI=1S/C14H16ClF3N2O2/c1-22-12-3-2-8(4-11(12)15)5-20-13(21)9-6-19-7-10(9)14(16,17)18/h2-4,9-10,19H,5-7H2,1H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyUTJAQEPQDORDOW-NXEZZACHSA-N
MW336.74 g/mol
LogP2.36
Rot. Bonds4

About (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120935657) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120935657
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC Name(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)cc1Cl
InChIInChI=1S/C14H16ClF3N2O2/c1-22-12-3-2-8(4-11(12)15)5-20-13(21)9-6-19-7-10(9)14(16,17)18/h2-4,9-10,19H,5-7H2,1H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyUTJAQEPQDORDOW-NXEZZACHSA-N
XLogP2.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-N-[[3-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120931252
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
N-[(3-chloro-4-methoxyphenyl)methyl]morpholine-3-carboxamide;hydrochloride
CID 119808070
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 172895173
(3S,4S)-N-[[2-(2-methoxyethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927123
(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925219
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120935657) is (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)cc1Cl.
What is the InChIKey of (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is UTJAQEPQDORDOW-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c1-22-12-3-2-8(4-11(12)15)5-20-13(21)9-6-19-7-10(9)14(16,17)18/h2-4,9-10,19H,5-7H2,1H3,(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 336.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120935657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).