(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide

C20H23F2N3O — CID 97350787

IUPAC(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide
SMILESCc1ccc(N(C)[C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C20H23F2N3O/c1-14-5-8-16(9-6-14)24(2)17-4-3-11-25(13-17)20(26)23-19-10-7-15(21)12-18(19)22/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyXVRMJODXUHBWQB-KRWDZBQOSA-N
MW359.42 g/mol
LogP4.41
Rot. Bonds3

About (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide

(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide (PubChem CID 97350787) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide
PubChem CID97350787
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide
SMILESCc1ccc(N(C)[C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C20H23F2N3O/c1-14-5-8-16(9-6-14)24(2)17-4-3-11-25(13-17)20(26)23-19-10-7-15(21)12-18(19)22/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyXVRMJODXUHBWQB-KRWDZBQOSA-N
XLogP4.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Flibanserin
CID 6918248
CL 277082
CID 125893
Atglistatin
CID 71699712
Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
1-(4-Fluorobenzyl)-3-phenylurea
CID 896691
1-Benzyl-1-methyl-3-phenylurea
CID 306455
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-methylphenyl)urea
CID 4996665

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide (CID 97350787) is (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide is Cc1ccc(N(C)[C@H]2CCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1.
What is the InChIKey of (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide?
The InChIKey is XVRMJODXUHBWQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-14-5-8-16(9-6-14)24(2)17-4-3-11-25(13-17)20(26)23-19-10-7-15(21)12-18(19)22/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide?
(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide has a molecular weight of 359.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide is sourced from PubChem (CID 97350787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).