3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide

C30H31N3O5 — CID 144948142

IUPAC3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2C[C@H](c3ccccc3)CC2=O)c(Oc2ccc(C(=O)NC3CCOCC3)cc2)c1
InChIInChI=1S/C30H31N3O5/c31-29(35)22-6-7-23(18-33-19-24(17-28(33)34)20-4-2-1-3-5-20)27(16-22)38-26-10-8-21(9-11-26)30(36)32-25-12-14-37-15-13-25/h1-11,16,24-25H,12-15,17-19H2,(H2,31,35)(H,32,36)/t24-/m1/s1
InChIKeyOOTDYCQDNWMTSO-XMMPIXPASA-N
MW513.59 g/mol
LogP4.00
Rot. Bonds8

About 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide

3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide (PubChem CID 144948142) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
PubChem CID144948142
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2C[C@H](c3ccccc3)CC2=O)c(Oc2ccc(C(=O)NC3CCOCC3)cc2)c1
InChIInChI=1S/C30H31N3O5/c31-29(35)22-6-7-23(18-33-19-24(17-28(33)34)20-4-2-1-3-5-20)27(16-22)38-26-10-8-21(9-11-26)30(36)32-25-12-14-37-15-13-25/h1-11,16,24-25H,12-15,17-19H2,(H2,31,35)(H,32,36)/t24-/m1/s1
InChIKeyOOTDYCQDNWMTSO-XMMPIXPASA-N
XLogP4.00
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide with MolForge

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Related Compounds

N-(1-cyclopentylpiperidin-4-yl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
CID 118465433
3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
CID 118454450
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-3-quinolin-6-yloxybenzamide
CID 123683263
N-cyclohexyl-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-methylpyridazin-3-yl)phenoxy]benzamide
CID 118465336
3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123509027
3-(4-chloro-3-fluorophenoxy)-4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenylcyclobutyl)benzamide
CID 118465284
4-[4-[(1-benzylpiperidin-3-yl)carbamoyl]phenoxy]benzamide
CID 56545592
4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide
CID 118454291
5-oxo-1-[(2-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168697402
3-(aminomethyl)-N-(oxan-4-yl)-4-phenylmethoxybenzamide
CID 170919188
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide
CID 118465275
N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide
CID 124891971

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide (CID 144948142) is 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2C[C@H](c3ccccc3)CC2=O)c(Oc2ccc(C(=O)NC3CCOCC3)cc2)c1.
What is the InChIKey of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
The InChIKey is OOTDYCQDNWMTSO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31N3O5/c31-29(35)22-6-7-23(18-33-19-24(17-28(33)34)20-4-2-1-3-5-20)27(16-22)38-26-10-8-21(9-11-26)30(36)32-25-12-14-37-15-13-25/h1-11,16,24-25H,12-15,17-19H2,(H2,31,35)(H,32,36)/t24-/m1/s1.
What are the key properties of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 144948142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).