trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide

C14H14F3N3O — CID 97236999

IUPACtrans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
SMILESN#Cc1cc(C(F)(F)F)ccc1N[C@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)9-4-5-11(8(6-9)7-18)20-12-3-1-2-10(12)13(19)21/h4-6,10,12,20H,1-3H2,(H2,19,21)/t10-,12-/m0/s1
InChIKeyHDBXOHZDODJCNU-JQWIXIFHSA-N
MW297.28 g/mol
LogP2.64
Rot. Bonds3

About trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide

trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide (PubChem CID 97236999) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
PubChem CID97236999
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Nametrans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
SMILESN#Cc1cc(C(F)(F)F)ccc1N[C@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)9-4-5-11(8(6-9)7-18)20-12-3-1-2-10(12)13(19)21/h4-6,10,12,20H,1-3H2,(H2,19,21)/t10-,12-/m0/s1
InChIKeyHDBXOHZDODJCNU-JQWIXIFHSA-N
XLogP2.64
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide
CID 129358528
2-[2-cyano-4-(trifluoromethyl)anilino]-N-cyclopropylacetamide
CID 43568515
trans-(1S,2S)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]cyclopentane-1-carboxamide
CID 96510518
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-[(2-aminocyclopentyl)amino]-5-(trifluoromethyl)benzamide
CID 63252319
N-[2-[2-cyano-4-(trifluoromethyl)anilino]ethyl]-2-cyclopentylacetamide
CID 133360912
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
CID 112699066
2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 64750191
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide (CID 97236999) is trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide is N#Cc1cc(C(F)(F)F)ccc1N[C@H]1CCC[C@@H]1C(N)=O.
What is the InChIKey of trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide?
The InChIKey is HDBXOHZDODJCNU-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)9-4-5-11(8(6-9)7-18)20-12-3-1-2-10(12)13(19)21/h4-6,10,12,20H,1-3H2,(H2,19,21)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide has a molecular weight of 297.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide is sourced from PubChem (CID 97236999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).