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

C22H20ClF2N5O3 — CID 169319419

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCCn1cnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)n1
InChIInChI=1S/C22H20ClF2N5O3/c1-3-29-11-26-22(28-29)30-10-15(18-16(24)8-14(33-2)9-17(18)25)19(21(30)32)27-20(31)12-4-6-13(23)7-5-12/h4-9,11,15,19H,3,10H2,1-2H3,(H,27,31)/t15-,19-/m0/s1
InChIKeyPUAXBWWLZPBUKM-KXBFYZLASA-N
MW475.88 g/mol
LogP3.17
Rot. Bonds6

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319419) has the molecular formula C22H20ClF2N5O3 and a molecular weight of 475.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319419
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCCn1cnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)n1
InChIInChI=1S/C22H20ClF2N5O3/c1-3-29-11-26-22(28-29)30-10-15(18-16(24)8-14(33-2)9-17(18)25)19(21(30)32)27-20(31)12-4-6-13(23)7-5-12/h4-9,11,15,19H,3,10H2,1-2H3,(H,27,31)/t15-,19-/m0/s1
InChIKeyPUAXBWWLZPBUKM-KXBFYZLASA-N
XLogP3.17
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.17
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)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319419) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide is CCn1cnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)n1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is PUAXBWWLZPBUKM-KXBFYZLASA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c1-3-29-11-26-22(28-29)30-10-15(18-16(24)8-14(33-2)9-17(18)25)19(21(30)32)27-20(31)12-4-6-13(23)7-5-12/h4-9,11,15,19H,3,10H2,1-2H3,(H,27,31)/t15-,19-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 475.88 g/mol, XLogP of 3.17, 6 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)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-1,2,4-triazol-3-yl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).