6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C27H29ClF6N4O3 — CID 59293178

IUPAC6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(COc1ccc(Cl)cc1C(F)(F)F)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C27H29ClF6N4O3/c1-25(2,14-41-21-7-4-16(28)9-20(21)27(32,33)34)24(40)37-17-10-18-5-6-19(11-17)38(18)22-8-3-15(12-35-22)23(39)36-13-26(29,30)31/h3-4,7-9,12,17-19H,5-6,10-11,13-14H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyNIGJIKZFDPGOGD-UHFFFAOYSA-N
MW607.00 g/mol
LogP5.77
Rot. Bonds8

About 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 59293178) has the molecular formula C27H29ClF6N4O3 and a molecular weight of 607.00 g/mol. Its IUPAC name is 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID59293178
Molecular FormulaC27H29ClF6N4O3
Molecular Weight607.00 g/mol
Exact Mass606.18
IUPAC Name6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(COc1ccc(Cl)cc1C(F)(F)F)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C27H29ClF6N4O3/c1-25(2,14-41-21-7-4-16(28)9-20(21)27(32,33)34)24(40)37-17-10-18-5-6-19(11-17)38(18)22-8-3-15(12-35-22)23(39)36-13-26(29,30)31/h3-4,7-9,12,17-19H,5-6,10-11,13-14H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyNIGJIKZFDPGOGD-UHFFFAOYSA-N
XLogP5.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.00
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 59293178) is 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(COc1ccc(Cl)cc1C(F)(F)F)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is NIGJIKZFDPGOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF6N4O3/c1-25(2,14-41-21-7-4-16(28)9-20(21)27(32,33)34)24(40)37-17-10-18-5-6-19(11-17)38(18)22-8-3-15(12-35-22)23(39)36-13-26(29,30)31/h3-4,7-9,12,17-19H,5-6,10-11,13-14H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 607.00 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-[4-chloro-2-(trifluoromethyl)phenoxy]-2,2-dimethylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59293178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).