2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide

C26H33F3N4O3 — CID 123726904

IUPAC2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCN(CC1CC1C(=O)NCC(=O)NC1=CC(C(F)(F)F)CC=C1)C1CCC(c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C26H33F3N4O3/c1-33(21-8-5-16(6-9-21)17-7-10-23(34)30-13-17)15-18-11-22(18)25(36)31-14-24(35)32-20-4-2-3-19(12-20)26(27,28)29/h2,4,7,10,12-13,16,18-19,21-22H,3,5-6,8-9,11,14-15H2,1H3,(H,30,34)(H,31,36)(H,32,35)
InChIKeyJCUSRFXMGGZYSL-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.22
Rot. Bonds8

About 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide

2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 123726904) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide
PubChem CID123726904
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Name2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide
SMILESCN(CC1CC1C(=O)NCC(=O)NC1=CC(C(F)(F)F)CC=C1)C1CCC(c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C26H33F3N4O3/c1-33(21-8-5-16(6-9-21)17-7-10-23(34)30-13-17)15-18-11-22(18)25(36)31-14-24(35)32-20-4-2-3-19(12-20)26(27,28)29/h2,4,7,10,12-13,16,18-19,21-22H,3,5-6,8-9,11,14-15H2,1H3,(H,30,34)(H,31,36)(H,32,35)
InChIKeyJCUSRFXMGGZYSL-UHFFFAOYSA-N
XLogP3.22
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide (CID 123726904) is 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide is CN(CC1CC1C(=O)NCC(=O)NC1=CC(C(F)(F)F)CC=C1)C1CCC(c2ccc(=O)[nH]c2)CC1.
What is the InChIKey of 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide?
The InChIKey is JCUSRFXMGGZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-33(21-8-5-16(6-9-21)17-7-10-23(34)30-13-17)15-18-11-22(18)25(36)31-14-24(35)32-20-4-2-3-19(12-20)26(27,28)29/h2,4,7,10,12-13,16,18-19,21-22H,3,5-6,8-9,11,14-15H2,1H3,(H,30,34)(H,31,36)(H,32,35).
What are the key properties of 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide?
2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[4-(6-oxo-1H-pyridin-3-yl)cyclohexyl]amino]methyl]-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123726904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).