(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C36H48ClFN6O — CID 68528066

IUPAC(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(F)ccc1N(C1CCC(N)CC1)[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C36H48ClFN6O/c1-26-21-30(38)11-16-33(26)44(32-14-12-31(39)13-15-32)34(22-27-7-9-29(37)10-8-27)35(45)42-19-17-36(18-20-42,23-43-25-40-24-41-43)28-5-3-2-4-6-28/h7-11,16,21,24-25,28,31-32,34H,2-6,12-15,17-20,22-23,39H2,1H3/t31?,32?,34-/m1/s1
InChIKeyRPLDBURCYQPHAN-ZZRNSSMXSA-N
MW635.27 g/mol
LogP6.96
Rot. Bonds9

About (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 68528066) has the molecular formula C36H48ClFN6O and a molecular weight of 635.27 g/mol. Its IUPAC name is (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID68528066
Molecular FormulaC36H48ClFN6O
Molecular Weight635.27 g/mol
Exact Mass634.36
IUPAC Name(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(F)ccc1N(C1CCC(N)CC1)[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C36H48ClFN6O/c1-26-21-30(38)11-16-33(26)44(32-14-12-31(39)13-15-32)34(22-27-7-9-29(37)10-8-27)35(45)42-19-17-36(18-20-42,23-43-25-40-24-41-43)28-5-3-2-4-6-28/h7-11,16,21,24-25,28,31-32,34H,2-6,12-15,17-20,22-23,39H2,1H3/t31?,32?,34-/m1/s1
InChIKeyRPLDBURCYQPHAN-ZZRNSSMXSA-N
XLogP6.96
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.27
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 68531249
2-amino-N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 22262690
(2R)-2-(1-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 154484475
N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
CID 10228827
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23588994
(2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 91455251
(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one
CID 87840468
4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide
CID 68527521
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide
CID 23588995
2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide
CID 68534058
(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propan-1-one
CID 68529582
N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-1-sulfonamide
CID 11756404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 68528066) is (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is Cc1cc(F)ccc1N(C1CCC(N)CC1)[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is RPLDBURCYQPHAN-ZZRNSSMXSA-N. The full InChI is InChI=1S/C36H48ClFN6O/c1-26-21-30(38)11-16-33(26)44(32-14-12-31(39)13-15-32)34(22-27-7-9-29(37)10-8-27)35(45)42-19-17-36(18-20-42,23-43-25-40-24-41-43)28-5-3-2-4-6-28/h7-11,16,21,24-25,28,31-32,34H,2-6,12-15,17-20,22-23,39H2,1H3/t31?,32?,34-/m1/s1.
What are the key properties of (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 635.27 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 68528066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).