(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide

C21H18F7NO — CID 118342893

IUPAC(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
SMILESO=C(NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C1CC[C@H](F)C1
InChIInChI=1S/C21H18F7NO/c22-18-5-4-14(9-18)19(30)29-11-12-2-1-3-13(6-12)15-7-16(20(23,24)25)10-17(8-15)21(26,27)28/h1-3,6-8,10,14,18H,4-5,9,11H2,(H,29,30)/t14?,18-/m0/s1
InChIKeyWOUIFEZRUSKSOD-IBYPIGCZSA-N
MW433.37 g/mol
LogP6.15
Rot. Bonds4

About (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide

(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide (PubChem CID 118342893) has the molecular formula C21H18F7NO and a molecular weight of 433.37 g/mol. Its IUPAC name is (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
PubChem CID118342893
Molecular FormulaC21H18F7NO
Molecular Weight433.37 g/mol
Exact Mass433.13
IUPAC Name(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
SMILESO=C(NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C1CC[C@H](F)C1
InChIInChI=1S/C21H18F7NO/c22-18-5-4-14(9-18)19(30)29-11-12-2-1-3-13(6-12)15-7-16(20(23,24)25)10-17(8-15)21(26,27)28/h1-3,6-8,10,14,18H,4-5,9,11H2,(H,29,30)/t14?,18-/m0/s1
InChIKeyWOUIFEZRUSKSOD-IBYPIGCZSA-N
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentanecarboxamide
CID 129157432
(5R)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluoro-1,3-azasilolidine-5-carboxamide
CID 162594944
3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
CID 166317989
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 129157377
(2S,4S)-2-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120630059
cis-(1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
CID 74246620
acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
CID 143080625
cis-(1R,3S)-3-[(3-thiophen-3-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167759494
3-amino-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119712572
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide?
The IUPAC name of (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide (CID 118342893) is (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide.
What is the SMILES notation for (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide?
The canonical SMILES for (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide is O=C(NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C1CC[C@H](F)C1.
What is the InChIKey of (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide?
The InChIKey is WOUIFEZRUSKSOD-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H18F7NO/c22-18-5-4-14(9-18)19(30)29-11-12-2-1-3-13(6-12)15-7-16(20(23,24)25)10-17(8-15)21(26,27)28/h1-3,6-8,10,14,18H,4-5,9,11H2,(H,29,30)/t14?,18-/m0/s1.
What are the key properties of (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide?
(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide has a molecular weight of 433.37 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide is sourced from PubChem (CID 118342893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).