1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea

C24H38ClN3O4 — CID 59444225

IUPAC1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
SMILESC[C@H](NC(=O)NC(C)(C)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O
InChIInChI=1S/C24H38ClN3O4/c1-16(23(6,7)31)26-20(30)27-22(4,5)14-19(29)28-13-12-24(32,21(2,3)15-28)17-8-10-18(25)11-9-17/h8-11,16,31-32H,12-15H2,1-7H3,(H2,26,27,30)/t16-,24-/m0/s1
InChIKeyKGYBADCNFZWZHV-FYSMJZIKSA-N
MW468.04 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea

1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 59444225) has the molecular formula C24H38ClN3O4 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
PubChem CID59444225
Molecular FormulaC24H38ClN3O4
Molecular Weight468.04 g/mol
Exact Mass467.26
IUPAC Name1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
SMILESC[C@H](NC(=O)NC(C)(C)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O
InChIInChI=1S/C24H38ClN3O4/c1-16(23(6,7)31)26-20(30)27-22(4,5)14-19(29)28-13-12-24(32,21(2,3)15-28)17-8-10-18(25)11-9-17/h8-11,16,31-32H,12-15H2,1-7H3,(H2,26,27,30)/t16-,24-/m0/s1
InChIKeyKGYBADCNFZWZHV-FYSMJZIKSA-N
XLogP3.41
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea with MolForge

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Related Compounds

cis-(1S,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59444188
tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate
CID 59444248
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 59444258
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate
CID 67092779
2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
CID 68847614
1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea
CID 58215048
[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 67092818
N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide
CID 25207423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea (CID 59444225) is 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea is C[C@H](NC(=O)NC(C)(C)CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O.
What is the InChIKey of 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is KGYBADCNFZWZHV-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H38ClN3O4/c1-16(23(6,7)31)26-20(30)27-22(4,5)14-19(29)28-13-12-24(32,21(2,3)15-28)17-8-10-18(25)11-9-17/h8-11,16,31-32H,12-15H2,1-7H3,(H2,26,27,30)/t16-,24-/m0/s1.
What are the key properties of 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea?
1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 468.04 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 59444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).