4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C25H25ClF4N2O4S — CID 126732813

IUPAC4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CC3(C2)CN(Cc2ccc(C(F)(F)F)cc2Cl)C3)cc1F
InChIInChI=1S/C25H25ClF4N2O4S/c1-37(34,35)31-23(33)19-7-18(14-2-3-14)22(8-21(19)27)36-17-9-24(10-17)12-32(13-24)11-15-4-5-16(6-20(15)26)25(28,29)30/h4-8,14,17H,2-3,9-13H2,1H3,(H,31,33)
InChIKeyFRKVHNBEXVDNTH-UHFFFAOYSA-N
MW561.00 g/mol
LogP5.11
Rot. Bonds7

About 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 126732813) has the molecular formula C25H25ClF4N2O4S and a molecular weight of 561.00 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID126732813
Molecular FormulaC25H25ClF4N2O4S
Molecular Weight561.00 g/mol
Exact Mass560.12
IUPAC Name4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CC3(C2)CN(Cc2ccc(C(F)(F)F)cc2Cl)C3)cc1F
InChIInChI=1S/C25H25ClF4N2O4S/c1-37(34,35)31-23(33)19-7-18(14-2-3-14)22(8-21(19)27)36-17-9-24(10-17)12-32(13-24)11-15-4-5-16(6-20(15)26)25(28,29)30/h4-8,14,17H,2-3,9-13H2,1H3,(H,31,33)
InChIKeyFRKVHNBEXVDNTH-UHFFFAOYSA-N
XLogP5.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110574
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118359652
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132006
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111371
4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118111189

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 126732813) is 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CC3(C2)CN(Cc2ccc(C(F)(F)F)cc2Cl)C3)cc1F.
What is the InChIKey of 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is FRKVHNBEXVDNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N2O4S/c1-37(34,35)31-23(33)19-7-18(14-2-3-14)22(8-21(19)27)36-17-9-24(10-17)12-32(13-24)11-15-4-5-16(6-20(15)26)25(28,29)30/h4-8,14,17H,2-3,9-13H2,1H3,(H,31,33).
What are the key properties of 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 561.00 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 126732813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).