(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide

C21H22F4N2O — CID 129157377

IUPAC(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCc1cccc(-c2cc(CF)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F4N2O/c1-27-7-3-6-19(27)20(28)26-13-14-4-2-5-16(8-14)17-9-15(12-22)10-18(11-17)21(23,24)25/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyPSUMQYALMLAEJA-IBGZPJMESA-N
MW394.41 g/mol
LogP4.55
Rot. Bonds5

About (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 129157377) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID129157377
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCc1cccc(-c2cc(CF)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F4N2O/c1-27-7-3-6-19(27)20(28)26-13-14-4-2-5-16(8-14)17-9-15(12-22)10-18(11-17)21(23,24)25/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyPSUMQYALMLAEJA-IBGZPJMESA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentanecarboxamide
CID 129157432
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
CID 118342893
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 118349160
(2S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 152504880
(5R)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluoro-1,3-azasilolidine-5-carboxamide
CID 162594944
1-(2,2-dimethylpropanoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55780067

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide (CID 129157377) is (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)NCc1cccc(-c2cc(CF)cc(C(F)(F)F)c2)c1.
What is the InChIKey of (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is PSUMQYALMLAEJA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-27-7-3-6-19(27)20(28)26-13-14-4-2-5-16(8-14)17-9-15(12-22)10-18(11-17)21(23,24)25/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 129157377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).