N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

C29H23F6N3O2 — CID 23502788

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(C(O)c2ccncc2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H23F6N3O2/c1-17-5-3-4-6-22(17)23-14-25(26(39)19-7-9-36-10-8-19)37-15-24(23)27(40)38(2)16-18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3-15,26,39H,16H2,1-2H3
InChIKeyISIGCSWTEJKXAJ-UHFFFAOYSA-N
MW559.51 g/mol
LogP6.84
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (PubChem CID 23502788) has the molecular formula C29H23F6N3O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
PubChem CID23502788
Molecular FormulaC29H23F6N3O2
Molecular Weight559.51 g/mol
Exact Mass559.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(C(O)c2ccncc2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H23F6N3O2/c1-17-5-3-4-6-22(17)23-14-25(26(39)19-7-9-36-10-8-19)37-15-24(23)27(40)38(2)16-18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3-15,26,39H,16H2,1-2H3
InChIKeyISIGCSWTEJKXAJ-UHFFFAOYSA-N
XLogP6.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (CID 23502788) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is Cc1ccccc1-c1cc(C(O)c2ccncc2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The InChIKey is ISIGCSWTEJKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O2/c1-17-5-3-4-6-22(17)23-14-25(26(39)19-7-9-36-10-8-19)37-15-24(23)27(40)38(2)16-18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3-15,26,39H,16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide has a molecular weight of 559.51 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 23502788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).