N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide

C30H38Cl2FN3O2 — CID 46837701

IUPACN-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide
SMILESCC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C30H38Cl2FN3O2/c1-30(35-28(37)19-21-10-11-25(31)26(32)18-21)13-16-36(17-14-30)15-12-27(23-8-5-9-24(33)20-23)34-29(38)22-6-3-2-4-7-22/h5,8-11,18,20,22,27H,2-4,6-7,12-17,19H2,1H3,(H,34,38)(H,35,37)/t27-/m0/s1
InChIKeyCKJLVGRMTIJCAD-MHZLTWQESA-N
MW562.56 g/mol
LogP6.47
Rot. Bonds9

About N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide

N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide (PubChem CID 46837701) has the molecular formula C30H38Cl2FN3O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide
PubChem CID46837701
Molecular FormulaC30H38Cl2FN3O2
Molecular Weight562.56 g/mol
Exact Mass561.23
IUPAC NameN-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide
SMILESCC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C30H38Cl2FN3O2/c1-30(35-28(37)19-21-10-11-25(31)26(32)18-21)13-16-36(17-14-30)15-12-27(23-8-5-9-24(33)20-23)34-29(38)22-6-3-2-4-7-22/h5,8-11,18,20,22,27H,2-4,6-7,12-17,19H2,1H3,(H,34,38)(H,35,37)/t27-/m0/s1
InChIKeyCKJLVGRMTIJCAD-MHZLTWQESA-N
XLogP6.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-3-[4-[ethyl-(2-phenylacetyl)amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide
CID 57330016
tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate
CID 141257716
N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
CID 10117959
N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide
CID 59999244
N-[(1S)-3-[4-(4-amino-2-ethyliminohex-3-en-3-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
CID 142233381
N-[(1S)-1-(3-fluorophenyl)-3-(1'-methyl-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)propyl]cyclopentanecarboxamide
CID 59827737
2-(4-fluorophenyl)-N-[1-[(3S)-3-(3-fluorophenyl)-3-(methylamino)propyl]piperidin-4-yl]acetamide
CID 58631035
N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 59999102
N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide
CID 142987878
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-(2-chlorophenyl)propyl]cyclopentanecarboxamide
CID 59999020
N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 59998728
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide (CID 46837701) is N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide is CC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide?
The InChIKey is CKJLVGRMTIJCAD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38Cl2FN3O2/c1-30(35-28(37)19-21-10-11-25(31)26(32)18-21)13-16-36(17-14-30)15-12-27(23-8-5-9-24(33)20-23)34-29(38)22-6-3-2-4-7-22/h5,8-11,18,20,22,27H,2-4,6-7,12-17,19H2,1H3,(H,34,38)(H,35,37)/t27-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide?
N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide has a molecular weight of 562.56 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclohexanecarboxamide is sourced from PubChem (CID 46837701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).