N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C31H31F3N4O7S — CID 134480443

IUPACN-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(NC(=O)N2C3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC2C3)cc1
InChIInChI=1S/C31H31F3N4O7S/c32-31(33,34)44-26-4-2-1-3-24(26)27-25(28(45-36-27)17-5-6-17)16-43-22-14-20-13-21(15-22)38(20)30(40)35-19-9-7-18(8-10-19)29(39)37-46(41,42)23-11-12-23/h1-4,7-10,17,20-23H,5-6,11-16H2,(H,35,40)(H,37,39)
InChIKeyCSSNPJLOXYEJKM-UHFFFAOYSA-N
MW660.67 g/mol
LogP5.69
Rot. Bonds10

About N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 134480443) has the molecular formula C31H31F3N4O7S and a molecular weight of 660.67 g/mol. Its IUPAC name is N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID134480443
Molecular FormulaC31H31F3N4O7S
Molecular Weight660.67 g/mol
Exact Mass660.19
IUPAC NameN-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(NC(=O)N2C3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC2C3)cc1
InChIInChI=1S/C31H31F3N4O7S/c32-31(33,34)44-26-4-2-1-3-24(26)27-25(28(45-36-27)17-5-6-17)16-43-22-14-20-13-21(15-22)38(20)30(40)35-19-9-7-18(8-10-19)29(39)37-46(41,42)23-11-12-23/h1-4,7-10,17,20-23H,5-6,11-16H2,(H,35,40)(H,37,39)
InChIKeyCSSNPJLOXYEJKM-UHFFFAOYSA-N
XLogP5.69
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Related Compounds

3-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methoxybenzoic acid
CID 134532967
methyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
CID 162649712
3-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]amino]-3-oxopropane-1-sulfonic acid
CID 141489472
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134532969
2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid
CID 118422148
ethyl 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]pyridine-4-carboxylate
CID 134532937
N-cyclopropylsulfonyl-2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxamide
CID 134416753
3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134528862
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 134480443) is N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide is O=C(NS(=O)(=O)C1CC1)c1ccc(NC(=O)N2C3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC2C3)cc1.
What is the InChIKey of N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is CSSNPJLOXYEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O7S/c32-31(33,34)44-26-4-2-1-3-24(26)27-25(28(45-36-27)17-5-6-17)16-43-22-14-20-13-21(15-22)38(20)30(40)35-19-9-7-18(8-10-19)29(39)37-46(41,42)23-11-12-23/h1-4,7-10,17,20-23H,5-6,11-16H2,(H,35,40)(H,37,39).
What are the key properties of N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 660.67 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylsulfonylcarbamoyl)phenyl]-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 134480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).