2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C28H28ClN3O3 — CID 57488834

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)[C@@H](CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28ClN3O3/c1-30(27(33)19-32-24-17-23(29)13-14-26(24)35-28(32)34)25(18-31-15-5-6-16-31)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-14,17,25H,5-6,15-16,18-19H2,1H3/t25-/m0/s1
InChIKeyDJWJPAAJCWRKRU-VWLOTQADSA-N
MW490.00 g/mol
LogP5.21
Rot. Bonds7

About 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 57488834) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID57488834
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)[C@@H](CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28ClN3O3/c1-30(27(33)19-32-24-17-23(29)13-14-26(24)35-28(32)34)25(18-31-15-5-6-16-31)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-14,17,25H,5-6,15-16,18-19H2,1H3/t25-/m0/s1
InChIKeyDJWJPAAJCWRKRU-VWLOTQADSA-N
XLogP5.21
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46941288
2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488842
4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
CID 57488914
2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46941027
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46940931
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 8986652
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
CID 57488918
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(3-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46940755
4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 57425534
N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
CID 57489000
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 51688263
2-(3,4-dichloroanilino)-N,2-dimethyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 59809575

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 57488834) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)[C@@H](CN1CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is DJWJPAAJCWRKRU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-30(27(33)19-32-24-17-23(29)13-14-26(24)35-28(32)34)25(18-31-15-5-6-16-31)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-14,17,25H,5-6,15-16,18-19H2,1H3/t25-/m0/s1.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 490.00 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 57488834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).