4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide

C25H25F4N3O6 — CID 169490325

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(C3CCC(CO)NC3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C25H25F4N3O6/c1-37-15-8-17(26)20(18(27)9-15)16-10-32(19-7-4-13(11-33)30-23(19)35)24(36)21(16)31-22(34)12-2-5-14(6-3-12)38-25(28)29/h2-3,5-6,8-9,13,16,19,21,25,33H,4,7,10-11H2,1H3,(H,30,35)(H,31,34)/t13?,16-,19?,21-/m0/s1
InChIKeyBRIZRNLOIWDQPH-HNHBOELNSA-N
MW539.48 g/mol
LogP1.94
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169490325) has the molecular formula C25H25F4N3O6 and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169490325
Molecular FormulaC25H25F4N3O6
Molecular Weight539.48 g/mol
Exact Mass539.17
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(C3CCC(CO)NC3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C25H25F4N3O6/c1-37-15-8-17(26)20(18(27)9-15)16-10-32(19-7-4-13(11-33)30-23(19)35)24(36)21(16)31-22(34)12-2-5-14(6-3-12)38-25(28)29/h2-3,5-6,8-9,13,16,19,21,25,33H,4,7,10-11H2,1H3,(H,30,35)(H,31,34)/t13?,16-,19?,21-/m0/s1
InChIKeyBRIZRNLOIWDQPH-HNHBOELNSA-N
XLogP1.94
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide (CID 169490325) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(C3CCC(CO)NC3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is BRIZRNLOIWDQPH-HNHBOELNSA-N. The full InChI is InChI=1S/C25H25F4N3O6/c1-37-15-8-17(26)20(18(27)9-15)16-10-32(19-7-4-13(11-33)30-23(19)35)24(36)21(16)31-22(34)12-2-5-14(6-3-12)38-25(28)29/h2-3,5-6,8-9,13,16,19,21,25,33H,4,7,10-11H2,1H3,(H,30,35)(H,31,34)/t13?,16-,19?,21-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 539.48 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(hydroxymethyl)-2-oxopiperidin-3-yl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169490325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).