[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C20H19F2N5O — CID 95725142

IUPAC[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H19F2N5O/c21-18-7-6-15(10-19(18)22)25-16-4-2-8-26(11-16)20(28)14-3-1-5-17(9-14)27-12-23-24-13-27/h1,3,5-7,9-10,12-13,16,25H,2,4,8,11H2/t16-/m1/s1
InChIKeyJNQSFYPADUTHDA-MRXNPFEDSA-N
MW383.40 g/mol
LogP3.26
Rot. Bonds4

About [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 95725142) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID95725142
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H19F2N5O/c21-18-7-6-15(10-19(18)22)25-16-4-2-8-26(11-16)20(28)14-3-1-5-17(9-14)27-12-23-24-13-27/h1,3,5-7,9-10,12-13,16,25H,2,4,8,11H2/t16-/m1/s1
InChIKeyJNQSFYPADUTHDA-MRXNPFEDSA-N
XLogP3.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 42292653
[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125006902
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 95728105
[3-(3,4-difluoroanilino)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 24791396
[3-(methylamino)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 119490146
N-[4-[(3R)-3-(3-fluoroanilino)piperidine-1-carbonyl]phenyl]acetamide
CID 25380229

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 95725142) is [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is JNQSFYPADUTHDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19F2N5O/c21-18-7-6-15(10-19(18)22)25-16-4-2-8-26(11-16)20(28)14-3-1-5-17(9-14)27-12-23-24-13-27/h1,3,5-7,9-10,12-13,16,25H,2,4,8,11H2/t16-/m1/s1.
What are the key properties of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 383.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 95725142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).