4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

C22H18ClF4N5O3 — CID 169319043

IUPAC4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncn(CC(F)F)n3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H18ClF4N5O3/c1-35-13-6-15(24)18(16(25)7-13)14-8-32(22-28-10-31(30-22)9-17(26)27)21(34)19(14)29-20(33)11-2-4-12(23)5-3-11/h2-7,10,14,17,19H,8-9H2,1H3,(H,29,33)/t14-,19-/m0/s1
InChIKeyFXPBFGANQTXNHY-LIRRHRJNSA-N
MW511.86 g/mol
LogP3.41
Rot. Bonds7

About 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319043) has the molecular formula C22H18ClF4N5O3 and a molecular weight of 511.86 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319043
Molecular FormulaC22H18ClF4N5O3
Molecular Weight511.86 g/mol
Exact Mass511.10
IUPAC Name4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncn(CC(F)F)n3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H18ClF4N5O3/c1-35-13-6-15(24)18(16(25)7-13)14-8-32(22-28-10-31(30-22)9-17(26)27)21(34)19(14)29-20(33)11-2-4-12(23)5-3-11/h2-7,10,14,17,19H,8-9H2,1H3,(H,29,33)/t14-,19-/m0/s1
InChIKeyFXPBFGANQTXNHY-LIRRHRJNSA-N
XLogP3.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319043) is 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3ncn(CC(F)F)n3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is FXPBFGANQTXNHY-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H18ClF4N5O3/c1-35-13-6-15(24)18(16(25)7-13)14-8-32(22-28-10-31(30-22)9-17(26)27)21(34)19(14)29-20(33)11-2-4-12(23)5-3-11/h2-7,10,14,17,19H,8-9H2,1H3,(H,29,33)/t14-,19-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 511.86 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).