N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

C27H27F3N4O — CID 10288837

IUPACN-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCc1cccc(CCNc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cn2)n1
InChIInChI=1S/C27H27F3N4O/c1-18-5-4-6-21(33-18)15-16-31-25-14-13-22(17-32-25)34-26(35)24-8-3-2-7-23(24)19-9-11-20(12-10-19)27(28,29)30/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,31,32)(H,34,35)
InChIKeyNRGHGLSQVCGUBJ-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.42
Rot. Bonds7

About N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide

N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (PubChem CID 10288837) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
PubChem CID10288837
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC NameN-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
SMILESCc1cccc(CCNc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cn2)n1
InChIInChI=1S/C27H27F3N4O/c1-18-5-4-6-21(33-18)15-16-31-25-14-13-22(17-32-25)34-26(35)24-8-3-2-7-23(24)19-9-11-20(12-10-19)27(28,29)30/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,31,32)(H,34,35)
InChIKeyNRGHGLSQVCGUBJ-UHFFFAOYSA-N
XLogP6.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide (CID 10288837) is N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is Cc1cccc(CCNc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cn2)n1.
What is the InChIKey of N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
The InChIKey is NRGHGLSQVCGUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18-5-4-6-21(33-18)15-16-31-25-14-13-22(17-32-25)34-26(35)24-8-3-2-7-23(24)19-9-11-20(12-10-19)27(28,29)30/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,31,32)(H,34,35).
What are the key properties of N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide?
N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 10288837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).