1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide

C31H30F2N2O4S — CID 51352133

IUPAC1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1CC(F)(F)CCc1ccccc1
InChIInChI=1S/C31H30F2N2O4S/c1-21-27(20-31(32,33)17-16-22-6-4-3-5-7-22)28(39-34-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)30(18-19-30)29(36)35-40(2,37)38/h3-15H,16-20H2,1-2H3,(H,35,36)
InChIKeyQQWNXZAQRLBOHH-UHFFFAOYSA-N
MW564.65 g/mol
LogP6.24
Rot. Bonds10

About 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide

1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 51352133) has the molecular formula C31H30F2N2O4S and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID51352133
Molecular FormulaC31H30F2N2O4S
Molecular Weight564.65 g/mol
Exact Mass564.19
IUPAC Name1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1CC(F)(F)CCc1ccccc1
InChIInChI=1S/C31H30F2N2O4S/c1-21-27(20-31(32,33)17-16-22-6-4-3-5-7-22)28(39-34-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)30(18-19-30)29(36)35-40(2,37)38/h3-15H,16-20H2,1-2H3,(H,35,36)
InChIKeyQQWNXZAQRLBOHH-UHFFFAOYSA-N
XLogP6.24
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide (CID 51352133) is 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1CC(F)(F)CCc1ccccc1.
What is the InChIKey of 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is QQWNXZAQRLBOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O4S/c1-21-27(20-31(32,33)17-16-22-6-4-3-5-7-22)28(39-34-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)30(18-19-30)29(36)35-40(2,37)38/h3-15H,16-20H2,1-2H3,(H,35,36).
What are the key properties of 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 564.65 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 51352133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).