N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide

C25H29ClN2O3 — CID 110155093

IUPACN-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1
InChIInChI=1S/C25H29ClN2O3/c1-3-23(29)27-25(2)15-21(17-6-10-19(26)11-7-17)31-22(16-25)18-8-12-20(13-9-18)28-14-4-5-24(28)30/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,27,29)/t21-,22+,25-/m0/s1
InChIKeyTYSYSPGGHUNDRY-FBLLAGFSSA-N
MW440.97 g/mol
LogP5.34
Rot. Bonds5

About N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide

N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide (PubChem CID 110155093) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide
PubChem CID110155093
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC NameN-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1
InChIInChI=1S/C25H29ClN2O3/c1-3-23(29)27-25(2)15-21(17-6-10-19(26)11-7-17)31-22(16-25)18-8-12-20(13-9-18)28-14-4-5-24(28)30/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,27,29)/t21-,22+,25-/m0/s1
InChIKeyTYSYSPGGHUNDRY-FBLLAGFSSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 35075194
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
N'-[2-(4-chlorophenyl)acetyl]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 26657735
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 94028198
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8934807
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155103
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
4-chloro-N-[[5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 11177781
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide?
The IUPAC name of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide (CID 110155093) is N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide.
What is the SMILES notation for N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide?
The canonical SMILES for N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide is CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1.
What is the InChIKey of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide?
The InChIKey is TYSYSPGGHUNDRY-FBLLAGFSSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-3-23(29)27-25(2)15-21(17-6-10-19(26)11-7-17)31-22(16-25)18-8-12-20(13-9-18)28-14-4-5-24(28)30/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,27,29)/t21-,22+,25-/m0/s1.
What are the key properties of N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide?
N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide has a molecular weight of 440.97 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide is sourced from PubChem (CID 110155093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).