7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C36H38ClF3N4O — CID 53464444

IUPAC7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc12)c1ccccc1
InChIInChI=1S/C36H38ClF3N4O/c1-24(25-9-4-2-5-10-25)41-35(45)33-30-14-13-28(37)22-32(30)42-34(26-11-8-12-27(21-26)36(38,39)40)31(33)23-43-19-15-29(16-20-43)44-17-6-3-7-18-44/h2,4-5,8-14,21-22,24,29H,3,6-7,15-20,23H2,1H3,(H,41,45)/t24-/m0/s1
InChIKeyOKXSBNTYTJUUAZ-DEOSSOPVSA-N
MW635.17 g/mol
LogP8.52
Rot. Bonds7

About 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53464444) has the molecular formula C36H38ClF3N4O and a molecular weight of 635.17 g/mol. Its IUPAC name is 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53464444
Molecular FormulaC36H38ClF3N4O
Molecular Weight635.17 g/mol
Exact Mass634.27
IUPAC Name7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc12)c1ccccc1
InChIInChI=1S/C36H38ClF3N4O/c1-24(25-9-4-2-5-10-25)41-35(45)33-30-14-13-28(37)22-32(30)42-34(26-11-8-12-27(21-26)36(38,39)40)31(33)23-43-19-15-29(16-20-43)44-17-6-3-7-18-44/h2,4-5,8-14,21-22,24,29H,3,6-7,15-20,23H2,1H3,(H,41,45)/t24-/m0/s1
InChIKeyOKXSBNTYTJUUAZ-DEOSSOPVSA-N
XLogP8.52
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53464444) is 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc12)c1ccccc1.
What is the InChIKey of 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is OKXSBNTYTJUUAZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H38ClF3N4O/c1-24(25-9-4-2-5-10-25)41-35(45)33-30-14-13-28(37)22-32(30)42-34(26-11-8-12-27(21-26)36(38,39)40)31(33)23-43-19-15-29(16-20-43)44-17-6-3-7-18-44/h2,4-5,8-14,21-22,24,29H,3,6-7,15-20,23H2,1H3,(H,41,45)/t24-/m0/s1.
What are the key properties of 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 635.17 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).