N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide

C25H30F3N5O2 — CID 145294768

IUPACN-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide
SMILESC=NCCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cccc(C3CCOCC3)n2)CC1
InChIInChI=1S/C25H30F3N5O2/c1-29-9-10-32-11-13-33(14-12-32)23-6-5-19(25(26,27)28)17-22(23)31-24(34)21-4-2-3-20(30-21)18-7-15-35-16-8-18/h2-6,17-18H,1,7-16H2,(H,31,34)
InChIKeyDRBOLTUXOAWCLR-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.07
Rot. Bonds7

About N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide

N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide (PubChem CID 145294768) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide
PubChem CID145294768
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC NameN-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide
SMILESC=NCCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cccc(C3CCOCC3)n2)CC1
InChIInChI=1S/C25H30F3N5O2/c1-29-9-10-32-11-13-33(14-12-32)23-6-5-19(25(26,27)28)17-22(23)31-24(34)21-4-2-3-20(30-21)18-7-15-35-16-8-18/h2-6,17-18H,1,7-16H2,(H,31,34)
InChIKeyDRBOLTUXOAWCLR-UHFFFAOYSA-N
XLogP4.07
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Azd9574
CID 162524593
N-[3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 72703210
N-[3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 72703842
N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456600
2-(1,1-difluoropropyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90461377
4-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]pyridine-2-carboxamide
CID 117610001
N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
CID 118521864
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118521914
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide
CID 118521918
6-Trifluoromethyl-pyridine-2-carboxylic acid [3-(4-cyclohexylcarbamoyl-piperidin-1-ylmethyl)-phenyl]-amide
CID 118521959
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118522079
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 2102463

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide (CID 145294768) is N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide is C=NCCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cccc(C3CCOCC3)n2)CC1.
What is the InChIKey of N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide?
The InChIKey is DRBOLTUXOAWCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-29-9-10-32-11-13-33(14-12-32)23-6-5-19(25(26,27)28)17-22(23)31-24(34)21-4-2-3-20(30-21)18-7-15-35-16-8-18/h2-6,17-18H,1,7-16H2,(H,31,34).
What are the key properties of N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide?
N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(methylideneamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-6-(oxan-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 145294768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).