N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide

C35H32F2N4O5 — CID 170157481

IUPACN-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide
SMILESCn1cc(-c2noc3cc(N4C(=O)C(C)(C)[C@H](CC(F)(F)CNC(=O)c5ccccc5O)[C@@H]4c4ccccc4)ccc23)ccc1=O
InChIInChI=1S/C35H32F2N4O5/c1-34(2)26(18-35(36,37)20-38-32(44)24-11-7-8-12-27(24)42)31(21-9-5-4-6-10-21)41(33(34)45)23-14-15-25-28(17-23)46-39-30(25)22-13-16-29(43)40(3)19-22/h4-17,19,26,31,42H,18,20H2,1-3H3,(H,38,44)/t26-,31+/m1/s1
InChIKeyFVPQFMBQTWLKHZ-NEEKEDPPSA-N
MW626.66 g/mol
LogP6.08
Rot. Bonds8

About N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide

N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide (PubChem CID 170157481) has the molecular formula C35H32F2N4O5 and a molecular weight of 626.66 g/mol. Its IUPAC name is N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide
PubChem CID170157481
Molecular FormulaC35H32F2N4O5
Molecular Weight626.66 g/mol
Exact Mass626.23
IUPAC NameN-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide
SMILESCn1cc(-c2noc3cc(N4C(=O)C(C)(C)[C@H](CC(F)(F)CNC(=O)c5ccccc5O)[C@@H]4c4ccccc4)ccc23)ccc1=O
InChIInChI=1S/C35H32F2N4O5/c1-34(2)26(18-35(36,37)20-38-32(44)24-11-7-8-12-27(24)42)31(21-9-5-4-6-10-21)41(33(34)45)23-14-15-25-28(17-23)46-39-30(25)22-13-16-29(43)40(3)19-22/h4-17,19,26,31,42H,18,20H2,1-3H3,(H,38,44)/t26-,31+/m1/s1
InChIKeyFVPQFMBQTWLKHZ-NEEKEDPPSA-N
XLogP6.08
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide (CID 170157481) is N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide is Cn1cc(-c2noc3cc(N4C(=O)C(C)(C)[C@H](CC(F)(F)CNC(=O)c5ccccc5O)[C@@H]4c4ccccc4)ccc23)ccc1=O.
What is the InChIKey of N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide?
The InChIKey is FVPQFMBQTWLKHZ-NEEKEDPPSA-N. The full InChI is InChI=1S/C35H32F2N4O5/c1-34(2)26(18-35(36,37)20-38-32(44)24-11-7-8-12-27(24)42)31(21-9-5-4-6-10-21)41(33(34)45)23-14-15-25-28(17-23)46-39-30(25)22-13-16-29(43)40(3)19-22/h4-17,19,26,31,42H,18,20H2,1-3H3,(H,38,44)/t26-,31+/m1/s1.
What are the key properties of N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide?
N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide has a molecular weight of 626.66 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3S)-4,4-dimethyl-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropyl]-2-hydroxybenzamide is sourced from PubChem (CID 170157481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).