N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide

C25H37ClN2O3 — CID 58457785

IUPACN-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CCC(O)CC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C25H37ClN2O3/c1-16(2)22(27-23(30)18-7-11-20(29)12-8-18)24(31)28-14-13-21(25(3,4)15-28)17-5-9-19(26)10-6-17/h5-6,9-10,16,18,20-22,29H,7-8,11-15H2,1-4H3,(H,27,30)/t18?,20?,21?,22-/m1/s1
InChIKeyYYIPUGZTUUTHNK-SGRJHTIQSA-N
MW449.04 g/mol
LogP4.37
Rot. Bonds5

About N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide

N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 58457785) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID58457785
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CCC(O)CC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C25H37ClN2O3/c1-16(2)22(27-23(30)18-7-11-20(29)12-8-18)24(31)28-14-13-21(25(3,4)15-28)17-5-9-19(26)10-6-17/h5-6,9-10,16,18,20-22,29H,7-8,11-15H2,1-4H3,(H,27,30)/t18?,20?,21?,22-/m1/s1
InChIKeyYYIPUGZTUUTHNK-SGRJHTIQSA-N
XLogP4.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
CID 160503424
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-3-methylcyclopentane-1-carboxamide
CID 77409246
5,6-dichloro-N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 58457617
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
(E)-N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-4-phenylbut-2-enamide
CID 88588545
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide
CID 77492263
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(propan-2-ylcarbamoylamino)propanamide
CID 143524895
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
2-[2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid;methanol
CID 143524681
N-[(2R)-1-[4-(4-fluorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163752505

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide (CID 58457785) is N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide is CC(C)[C@@H](NC(=O)C1CCC(O)CC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is YYIPUGZTUUTHNK-SGRJHTIQSA-N. The full InChI is InChI=1S/C25H37ClN2O3/c1-16(2)22(27-23(30)18-7-11-20(29)12-8-18)24(31)28-14-13-21(25(3,4)15-28)17-5-9-19(26)10-6-17/h5-6,9-10,16,18,20-22,29H,7-8,11-15H2,1-4H3,(H,27,30)/t18?,20?,21?,22-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 449.04 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 58457785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).