N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide

C24H25F4N3O3S — CID 66910695

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC(N(C(=O)C2CC2)c2ccc(F)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C24H25F4N3O3S/c1-35(33,34)19-7-9-22(29-13-19)30-15-4-5-16(30)11-18(10-15)31(23(32)14-2-3-14)17-6-8-21(25)20(12-17)24(26,27)28/h6-9,12-16,18H,2-5,10-11H2,1H3
InChIKeyUWZSQFQUNLFPQB-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.59
Rot. Bonds5

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide (PubChem CID 66910695) has the molecular formula C24H25F4N3O3S and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
PubChem CID66910695
Molecular FormulaC24H25F4N3O3S
Molecular Weight511.54 g/mol
Exact Mass511.16
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC(N(C(=O)C2CC2)c2ccc(F)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C24H25F4N3O3S/c1-35(33,34)19-7-9-22(29-13-19)30-15-4-5-16(30)11-18(10-15)31(23(32)14-2-3-14)17-6-8-21(25)20(12-17)24(26,27)28/h6-9,12-16,18H,2-5,10-11H2,1H3
InChIKeyUWZSQFQUNLFPQB-UHFFFAOYSA-N
XLogP4.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide (CID 66910695) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide is CS(=O)(=O)c1ccc(N2C3CCC2CC(N(C(=O)C2CC2)c2ccc(F)c(C(F)(F)F)c2)C3)nc1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The InChIKey is UWZSQFQUNLFPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O3S/c1-35(33,34)19-7-9-22(29-13-19)30-15-4-5-16(30)11-18(10-15)31(23(32)14-2-3-14)17-6-8-21(25)20(12-17)24(26,27)28/h6-9,12-16,18H,2-5,10-11H2,1H3.
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide has a molecular weight of 511.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 66910695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).