(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one

C21H24ClF2N3O — CID 135175494

IUPAC(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one
SMILESCN[C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClF2N3O/c1-26-19(20(28)27-12-10-18(25)11-13-27)21(23,24)16-6-2-14(3-7-16)15-4-8-17(22)9-5-15/h2-9,18-19,26H,10-13,25H2,1H3/t19-/m0/s1
InChIKeyBNPVMGGNSGSEIN-IBGZPJMESA-N
MW407.89 g/mol
LogP3.64
Rot. Bonds5

About (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one

(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one (PubChem CID 135175494) has the molecular formula C21H24ClF2N3O and a molecular weight of 407.89 g/mol. Its IUPAC name is (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one
PubChem CID135175494
Molecular FormulaC21H24ClF2N3O
Molecular Weight407.89 g/mol
Exact Mass407.16
IUPAC Name(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one
SMILESCN[C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClF2N3O/c1-26-19(20(28)27-12-10-18(25)11-13-27)21(23,24)16-6-2-14(3-7-16)15-4-8-17(22)9-5-15/h2-9,18-19,26H,10-13,25H2,1H3/t19-/m0/s1
InChIKeyBNPVMGGNSGSEIN-IBGZPJMESA-N
XLogP3.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
1-(4-chlorophenyl)-N-(2-(4-hydroxy-4-(trifluoromethyl)piperidin-1-yl)-3-phenylpropyl)cyclopentane-1-carboxamide
CID 121304823
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 53364234
(2R)-N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 54584254
(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 56663268
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56676958
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]cyclobutane-1-carboxamide
CID 56680284

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one?
The IUPAC name of (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one (CID 135175494) is (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one.
What is the SMILES notation for (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one?
The canonical SMILES for (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one is CN[C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one?
The InChIKey is BNPVMGGNSGSEIN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClF2N3O/c1-26-19(20(28)27-12-10-18(25)11-13-27)21(23,24)16-6-2-14(3-7-16)15-4-8-17(22)9-5-15/h2-9,18-19,26H,10-13,25H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one?
(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one has a molecular weight of 407.89 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one is sourced from PubChem (CID 135175494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).