(1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide

C19H18F5N3O2S — CID 156736151

IUPAC(1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESNS(=O)(=O)N1CCC2(CC1)[C@H](c1cccc(-c3ccc(C(F)(F)F)cc3)n1)C2(F)F
InChIInChI=1S/C19H18F5N3O2S/c20-18(21)16(17(18)8-10-27(11-9-17)30(25,28)29)15-3-1-2-14(26-15)12-4-6-13(7-5-12)19(22,23)24/h1-7,16H,8-11H2,(H2,25,28,29)/t16-/m0/s1
InChIKeyWOVAADHSJMPEGN-INIZCTEOSA-N
MW447.43 g/mol
LogP3.79
Rot. Bonds3

About (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide

(1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide (PubChem CID 156736151) has the molecular formula C19H18F5N3O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide.

Molecular Properties

Compound Name(1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide
PubChem CID156736151
Molecular FormulaC19H18F5N3O2S
Molecular Weight447.43 g/mol
Exact Mass447.10
IUPAC Name(1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESNS(=O)(=O)N1CCC2(CC1)[C@H](c1cccc(-c3ccc(C(F)(F)F)cc3)n1)C2(F)F
InChIInChI=1S/C19H18F5N3O2S/c20-18(21)16(17(18)8-10-27(11-9-17)30(25,28)29)15-3-1-2-14(26-15)12-4-6-13(7-5-12)19(22,23)24/h1-7,16H,8-11H2,(H2,25,28,29)/t16-/m0/s1
InChIKeyWOVAADHSJMPEGN-INIZCTEOSA-N
XLogP3.79
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The IUPAC name of (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide (CID 156736151) is (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide.
What is the SMILES notation for (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The canonical SMILES for (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide is NS(=O)(=O)N1CCC2(CC1)[C@H](c1cccc(-c3ccc(C(F)(F)F)cc3)n1)C2(F)F.
What is the InChIKey of (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide?
The InChIKey is WOVAADHSJMPEGN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F5N3O2S/c20-18(21)16(17(18)8-10-27(11-9-17)30(25,28)29)15-3-1-2-14(26-15)12-4-6-13(7-5-12)19(22,23)24/h1-7,16H,8-11H2,(H2,25,28,29)/t16-/m0/s1.
What are the key properties of (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide?
(1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide has a molecular weight of 447.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-6-azaspiro[2.5]octane-6-sulfonamide is sourced from PubChem (CID 156736151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).