N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide

C23H23F3N4O — CID 166552484

IUPACN-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(N3CCC(C(F)(F)F)CC3)nccc2c1)c1ccccn1
InChIInChI=1S/C23H23F3N4O/c1-15(20-4-2-3-10-27-20)29-22(31)17-5-6-19-16(14-17)7-11-28-21(19)30-12-8-18(9-13-30)23(24,25)26/h2-7,10-11,14-15,18H,8-9,12-13H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyPXZPSDHKCMDRAF-HNNXBMFYSA-N
MW428.46 g/mol
LogP4.90
Rot. Bonds4

About N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide

N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide (PubChem CID 166552484) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide
PubChem CID166552484
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(N3CCC(C(F)(F)F)CC3)nccc2c1)c1ccccn1
InChIInChI=1S/C23H23F3N4O/c1-15(20-4-2-3-10-27-20)29-22(31)17-5-6-19-16(14-17)7-11-28-21(19)30-12-8-18(9-13-30)23(24,25)26/h2-7,10-11,14-15,18H,8-9,12-13H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyPXZPSDHKCMDRAF-HNNXBMFYSA-N
XLogP4.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-N-(1-pyridin-2-ylethyl)benzamide
CID 62168146
N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170288189
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
7-methoxy-N-(1-pyridin-2-ylethyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 175159865
3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]isoquinoline-6-carboxamide
CID 166552466
N-[(1S)-1-pyridin-2-ylethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999250
4-(dimethylamino)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 25337085
2-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazole-6-carboxamide
CID 51599963
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
3-amino-4-methyl-N-(1-pyridin-2-ylethyl)benzamide
CID 43524264
methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
CID 166552654
3-amino-4-bromo-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 107813259

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide (CID 166552484) is N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide is C[C@H](NC(=O)c1ccc2c(N3CCC(C(F)(F)F)CC3)nccc2c1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide?
The InChIKey is PXZPSDHKCMDRAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-15(20-4-2-3-10-27-20)29-22(31)17-5-6-19-16(14-17)7-11-28-21(19)30-12-8-18(9-13-30)23(24,25)26/h2-7,10-11,14-15,18H,8-9,12-13H2,1H3,(H,29,31)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide?
N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide is sourced from PubChem (CID 166552484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).