N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C21H19ClF6N2O3 — CID 45489178

IUPACN-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Cl)cc1)C1CNCC1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O.C2HF3O2/c20-15-7-1-12(2-8-15)9-25-18(26)17-11-24-10-16(17)13-3-5-14(6-4-13)19(21,22)23;3-2(4,5)1(6)7/h1-8,16-17,24H,9-11H2,(H,25,26);(H,6,7)
InChIKeyMMYNHMFVULCAAF-UHFFFAOYSA-N
MW496.84 g/mol
LogP4.61
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45489178) has the molecular formula C21H19ClF6N2O3 and a molecular weight of 496.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45489178
Molecular FormulaC21H19ClF6N2O3
Molecular Weight496.84 g/mol
Exact Mass496.10
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Cl)cc1)C1CNCC1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O.C2HF3O2/c20-15-7-1-12(2-8-15)9-25-18(26)17-11-24-10-16(17)13-3-5-14(6-4-13)19(21,22)23;3-2(4,5)1(6)7/h1-8,16-17,24H,9-11H2,(H,25,26);(H,6,7)
InChIKeyMMYNHMFVULCAAF-UHFFFAOYSA-N
XLogP4.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.84
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 24857886
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983441
(3S)-N-[(4-chlorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899084
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448515
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448554
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448588
N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 45488266
(2S,3S)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797042
(2S,3S)-2-amino-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797091
(3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 155548636
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983447
(3S,4R)-N-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46215443

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 45489178) is N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(Cl)cc1)C1CNCC1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MMYNHMFVULCAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O.C2HF3O2/c20-15-7-1-12(2-8-15)9-25-18(26)17-11-24-10-16(17)13-3-5-14(6-4-13)19(21,22)23;3-2(4,5)1(6)7/h1-8,16-17,24H,9-11H2,(H,25,26);(H,6,7).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).