(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H27F5N2O5S — CID 142545276

IUPAC(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(O)CC(CNC(=O)[C@H]2C[C@H]3C[C@H]3N2C(=O)c2cccc(S(C)(=O)=O)c2)(c2cc(F)c(C(F)(F)F)cc2F)C1
InChIInChI=1S/C27H27F5N2O5S/c1-25(37)11-26(12-25,17-9-20(29)18(10-19(17)28)27(30,31)32)13-33-23(35)22-8-15-7-21(15)34(22)24(36)14-4-3-5-16(6-14)40(2,38)39/h3-6,9-10,15,21-22,37H,7-8,11-13H2,1-2H3,(H,33,35)/t15-,21-,22-,25?,26?/m1/s1
InChIKeyHMUGGEWPEDWLGG-WOSLMQHMSA-N
MW586.58 g/mol
LogP3.59
Rot. Bonds6

About (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142545276) has the molecular formula C27H27F5N2O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142545276
Molecular FormulaC27H27F5N2O5S
Molecular Weight586.58 g/mol
Exact Mass586.16
IUPAC Name(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(O)CC(CNC(=O)[C@H]2C[C@H]3C[C@H]3N2C(=O)c2cccc(S(C)(=O)=O)c2)(c2cc(F)c(C(F)(F)F)cc2F)C1
InChIInChI=1S/C27H27F5N2O5S/c1-25(37)11-26(12-25,17-9-20(29)18(10-19(17)28)27(30,31)32)13-33-23(35)22-8-15-7-21(15)34(22)24(36)14-4-3-5-16(6-14)40(2,38)39/h3-6,9-10,15,21-22,37H,7-8,11-13H2,1-2H3,(H,33,35)/t15-,21-,22-,25?,26?/m1/s1
InChIKeyHMUGGEWPEDWLGG-WOSLMQHMSA-N
XLogP3.59
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142545276) is (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC1(O)CC(CNC(=O)[C@H]2C[C@H]3C[C@H]3N2C(=O)c2cccc(S(C)(=O)=O)c2)(c2cc(F)c(C(F)(F)F)cc2F)C1.
What is the InChIKey of (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HMUGGEWPEDWLGG-WOSLMQHMSA-N. The full InChI is InChI=1S/C27H27F5N2O5S/c1-25(37)11-26(12-25,17-9-20(29)18(10-19(17)28)27(30,31)32)13-33-23(35)22-8-15-7-21(15)34(22)24(36)14-4-3-5-16(6-14)40(2,38)39/h3-6,9-10,15,21-22,37H,7-8,11-13H2,1-2H3,(H,33,35)/t15-,21-,22-,25?,26?/m1/s1.
What are the key properties of (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 586.58 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-N-[[1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methylcyclobutyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142545276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).