3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C36H33ClF3N5O2 — CID 25141688

IUPAC3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C36H33ClF3N5O2/c1-2-30(24-11-5-3-6-12-24)42-34(46)32-27-15-9-10-16-28(27)35(47)45(26-13-7-4-8-14-26)31(32)23-43-17-19-44(20-18-43)33-29(37)21-25(22-41-33)36(38,39)40/h3-16,21-22,30H,2,17-20,23H2,1H3,(H,42,46)/t30-/m0/s1
InChIKeyRFKCEHAXFXBMPQ-PMERELPUSA-N
MW660.14 g/mol
LogP7.26
Rot. Bonds8

About 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 25141688) has the molecular formula C36H33ClF3N5O2 and a molecular weight of 660.14 g/mol. Its IUPAC name is 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID25141688
Molecular FormulaC36H33ClF3N5O2
Molecular Weight660.14 g/mol
Exact Mass659.23
IUPAC Name3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C36H33ClF3N5O2/c1-2-30(24-11-5-3-6-12-24)42-34(46)32-27-15-9-10-16-28(27)35(47)45(26-13-7-4-8-14-26)31(32)23-43-17-19-44(20-18-43)33-29(37)21-25(22-41-33)36(38,39)40/h3-16,21-22,30H,2,17-20,23H2,1H3,(H,42,46)/t30-/m0/s1
InChIKeyRFKCEHAXFXBMPQ-PMERELPUSA-N
XLogP7.26
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.14
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 25141688) is 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is RFKCEHAXFXBMPQ-PMERELPUSA-N. The full InChI is InChI=1S/C36H33ClF3N5O2/c1-2-30(24-11-5-3-6-12-24)42-34(46)32-27-15-9-10-16-28(27)35(47)45(26-13-7-4-8-14-26)31(32)23-43-17-19-44(20-18-43)33-29(37)21-25(22-41-33)36(38,39)40/h3-16,21-22,30H,2,17-20,23H2,1H3,(H,42,46)/t30-/m0/s1.
What are the key properties of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 660.14 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 25141688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).