N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide

C23H33ClN2O4 — CID 59444258

IUPACN-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
SMILESCC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)[C@@](C)(O)C1)NC(=O)C1CCCC1
InChIInChI=1S/C23H33ClN2O4/c1-21(2,25-20(28)16-6-4-5-7-16)14-19(27)26-13-12-23(30,22(3,29)15-26)17-8-10-18(24)11-9-17/h8-11,16,29-30H,4-7,12-15H2,1-3H3,(H,25,28)/t22-,23-/m0/s1
InChIKeyQJOJXJWZGXNSSG-GOTSBHOMSA-N
MW436.98 g/mol
LogP2.99
Rot. Bonds5

About N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide

N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide (PubChem CID 59444258) has the molecular formula C23H33ClN2O4 and a molecular weight of 436.98 g/mol. Its IUPAC name is N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
PubChem CID59444258
Molecular FormulaC23H33ClN2O4
Molecular Weight436.98 g/mol
Exact Mass436.21
IUPAC NameN-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
SMILESCC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)[C@@](C)(O)C1)NC(=O)C1CCCC1
InChIInChI=1S/C23H33ClN2O4/c1-21(2,25-20(28)16-6-4-5-7-16)14-19(27)26-13-12-23(30,22(3,29)15-26)17-8-10-18(24)11-9-17/h8-11,16,29-30H,4-7,12-15H2,1-3H3,(H,25,28)/t22-,23-/m0/s1
InChIKeyQJOJXJWZGXNSSG-GOTSBHOMSA-N
XLogP2.99
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide (CID 59444258) is N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide is CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)[C@@](C)(O)C1)NC(=O)C1CCCC1.
What is the InChIKey of N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide?
The InChIKey is QJOJXJWZGXNSSG-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H33ClN2O4/c1-21(2,25-20(28)16-6-4-5-7-16)14-19(27)26-13-12-23(30,22(3,29)15-26)17-8-10-18(24)11-9-17/h8-11,16,29-30H,4-7,12-15H2,1-3H3,(H,25,28)/t22-,23-/m0/s1.
What are the key properties of N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide?
N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide has a molecular weight of 436.98 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 59444258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).