N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide

C22H29F3N2O3S — CID 16662741

IUPACN-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CN(C3CC3)S(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C22H29F3N2O3S/c1-20(2)10-18-11-21(3,13-20)14-26(18)19(28)16-6-4-15(5-7-16)12-27(17-8-9-17)31(29,30)22(23,24)25/h4-7,17-18H,8-14H2,1-3H3
InChIKeyOVTLFMCUZBWBQV-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.54
Rot. Bonds5

About N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide

N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide (PubChem CID 16662741) has the molecular formula C22H29F3N2O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide
PubChem CID16662741
Molecular FormulaC22H29F3N2O3S
Molecular Weight458.55 g/mol
Exact Mass458.19
IUPAC NameN-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CN(C3CC3)S(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C22H29F3N2O3S/c1-20(2)10-18-11-21(3,13-20)14-26(18)19(28)16-6-4-15(5-7-16)12-27(17-8-9-17)31(29,30)22(23,24)25/h4-7,17-18H,8-14H2,1-3H3
InChIKeyOVTLFMCUZBWBQV-UHFFFAOYSA-N
XLogP4.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide (CID 16662741) is N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(CN(C3CC3)S(=O)(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide?
The InChIKey is OVTLFMCUZBWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3S/c1-20(2)10-18-11-21(3,13-20)14-26(18)19(28)16-6-4-15(5-7-16)12-27(17-8-9-17)31(29,30)22(23,24)25/h4-7,17-18H,8-14H2,1-3H3.
What are the key properties of N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide?
N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide has a molecular weight of 458.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1,1,1-trifluoro-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 16662741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).