1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile

C21H16ClF6N3O — CID 18401634

IUPAC1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile
SMILESN#CC1(Nc2cccc(Cl)c2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H16ClF6N3O/c22-16-2-1-3-17(11-16)30-19(12-29)4-6-31(7-5-19)18(32)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h1-3,8-11,30H,4-7H2
InChIKeyUIVUHIAIRHZBJO-UHFFFAOYSA-N
MW475.82 g/mol
LogP5.99
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile

1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile (PubChem CID 18401634) has the molecular formula C21H16ClF6N3O and a molecular weight of 475.82 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile
PubChem CID18401634
Molecular FormulaC21H16ClF6N3O
Molecular Weight475.82 g/mol
Exact Mass475.09
IUPAC Name1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile
SMILESN#CC1(Nc2cccc(Cl)c2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H16ClF6N3O/c22-16-2-1-3-17(11-16)30-19(12-29)4-6-31(7-5-19)18(32)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h1-3,8-11,30H,4-7H2
InChIKeyUIVUHIAIRHZBJO-UHFFFAOYSA-N
XLogP5.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile (CID 18401634) is 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile is N#CC1(Nc2cccc(Cl)c2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile?
The InChIKey is UIVUHIAIRHZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N3O/c22-16-2-1-3-17(11-16)30-19(12-29)4-6-31(7-5-19)18(32)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h1-3,8-11,30H,4-7H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile?
1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile has a molecular weight of 475.82 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile is sourced from PubChem (CID 18401634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).