(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide

C21H23F3N2O2 — CID 176929976

IUPAC(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H23F3N2O2/c1-25-20(27)17-9-10-26(13-17)12-15-5-7-19(8-6-15)28-14-16-3-2-4-18(11-16)21(22,23)24/h2-8,11,17H,9-10,12-14H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyRSMVMNBFRDPXKT-KRWDZBQOSA-N
MW392.42 g/mol
LogP3.85
Rot. Bonds6

About (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide

(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 176929976) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID176929976
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H23F3N2O2/c1-25-20(27)17-9-10-26(13-17)12-15-5-7-19(8-6-15)28-14-16-3-2-4-18(11-16)21(22,23)24/h2-8,11,17H,9-10,12-14H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyRSMVMNBFRDPXKT-KRWDZBQOSA-N
XLogP3.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 125012077
N-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazin-2-yl]methyl]azetidine-3-carboxamide
CID 176930423
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
N-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26353029
(6S)-N,1-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 124976732
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
2-(4-ethoxyphenoxy)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 86812682
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[4-[(4-chloro-3-cyclopentylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930466
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
1-[[4-[(3-cyano-4-cyclobutylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929923

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide (CID 176929976) is (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is RSMVMNBFRDPXKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-25-20(27)17-9-10-26(13-17)12-15-5-7-19(8-6-15)28-14-16-3-2-4-18(11-16)21(22,23)24/h2-8,11,17H,9-10,12-14H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide?
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 176929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).