2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide

C26H31F2N3O — CID 20677454

IUPAC2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide
SMILES[C-]#[N+]C1(c2ccccc2)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
InChIInChI=1S/C26H31F2N3O/c1-19(2)24(20-10-11-22(27)23(28)18-20)25(32)30-14-7-15-31-16-12-26(29-3,13-17-31)21-8-5-4-6-9-21/h4-6,8-11,18-19,24H,7,12-17H2,1-2H3,(H,30,32)
InChIKeyQVLIRIXZRUKHNW-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.12
Rot. Bonds8

About 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide

2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide (PubChem CID 20677454) has the molecular formula C26H31F2N3O and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide
PubChem CID20677454
Molecular FormulaC26H31F2N3O
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide
SMILES[C-]#[N+]C1(c2ccccc2)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
InChIInChI=1S/C26H31F2N3O/c1-19(2)24(20-10-11-22(27)23(28)18-20)25(32)30-14-7-15-31-16-12-26(29-3,13-17-31)21-8-5-4-6-9-21/h4-6,8-11,18-19,24H,7,12-17H2,1-2H3,(H,30,32)
InChIKeyQVLIRIXZRUKHNW-UHFFFAOYSA-N
XLogP5.12
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride
CID 158461626
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 61251743
2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 10255465
3-(3,4-difluorophenyl)-N-[3-(4,4-dimethylpiperidin-1-yl)propyl]morpholine-4-carboxamide
CID 22977444
6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide
CID 20709294
2,2-bis(4-chlorophenyl)-N-[3-[4-(2-methylphenyl)piperidin-1-yl]propyl]acetamide
CID 141092531
(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide
CID 97025367
N-[4-(4-methylpiperidin-1-yl)butyl]-2-phenylsulfanylpropanamide
CID 86990920
(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride
CID 70237886
1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449634

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide (CID 20677454) is 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide is [C-]#[N+]C1(c2ccccc2)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide?
The InChIKey is QVLIRIXZRUKHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O/c1-19(2)24(20-10-11-22(27)23(28)18-20)25(32)30-14-7-15-31-16-12-26(29-3,13-17-31)21-8-5-4-6-9-21/h4-6,8-11,18-19,24H,7,12-17H2,1-2H3,(H,30,32).
What are the key properties of 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide?
2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide has a molecular weight of 439.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-3-methylbutanamide is sourced from PubChem (CID 20677454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).