2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

C24H21Cl2F5N2O3 — CID 160591684

IUPAC2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESCOc1cc(F)c([C@@H]2CN(CC(F)(F)F)C(=O)[C@H]2NC(=O)CC2(c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C24H21Cl2F5N2O3/c1-36-15-7-17(27)20(18(28)8-15)16-10-33(11-24(29,30)31)22(35)21(16)32-19(34)9-23(2-3-23)12-4-13(25)6-14(26)5-12/h4-8,16,21H,2-3,9-11H2,1H3,(H,32,34)/t16-,21-/m0/s1
InChIKeyRDCKUKMYUWUCGG-KKSFZXQISA-N
MW551.34 g/mol
LogP5.38
Rot. Bonds7

About 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 160591684) has the molecular formula C24H21Cl2F5N2O3 and a molecular weight of 551.34 g/mol. Its IUPAC name is 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
PubChem CID160591684
Molecular FormulaC24H21Cl2F5N2O3
Molecular Weight551.34 g/mol
Exact Mass550.08
IUPAC Name2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESCOc1cc(F)c([C@@H]2CN(CC(F)(F)F)C(=O)[C@H]2NC(=O)CC2(c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C24H21Cl2F5N2O3/c1-36-15-7-17(27)20(18(28)8-15)16-10-33(11-24(29,30)31)22(35)21(16)32-19(34)9-23(2-3-23)12-4-13(25)6-14(26)5-12/h4-8,16,21H,2-3,9-11H2,1H3,(H,32,34)/t16-,21-/m0/s1
InChIKeyRDCKUKMYUWUCGG-KKSFZXQISA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 160591684) is 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is COc1cc(F)c([C@@H]2CN(CC(F)(F)F)C(=O)[C@H]2NC(=O)CC2(c3cc(Cl)cc(Cl)c3)CC2)c(F)c1.
What is the InChIKey of 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is RDCKUKMYUWUCGG-KKSFZXQISA-N. The full InChI is InChI=1S/C24H21Cl2F5N2O3/c1-36-15-7-17(27)20(18(28)8-15)16-10-33(11-24(29,30)31)22(35)21(16)32-19(34)9-23(2-3-23)12-4-13(25)6-14(26)5-12/h4-8,16,21H,2-3,9-11H2,1H3,(H,32,34)/t16-,21-/m0/s1.
What are the key properties of 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 551.34 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichlorophenyl)cyclopropyl]-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 160591684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).