N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C38H43F3N4O3S — CID 53476334

IUPACN-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1
InChIInChI=1S/C38H43F3N4O3S/c1-25(2)49(47,48)31-14-15-34-32(23-31)35(37(46)42-26(3)27-10-5-4-6-11-27)33(24-44-20-16-30(17-21-44)45-18-7-8-19-45)36(43-34)28-12-9-13-29(22-28)38(39,40)41/h4-6,9-15,22-23,25-26,30H,7-8,16-21,24H2,1-3H3,(H,42,46)/t26-/m0/s1
InChIKeyJRMWVBAJZVYHNG-SANMLTNESA-N
MW692.85 g/mol
LogP7.65
Rot. Bonds9

About N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53476334) has the molecular formula C38H43F3N4O3S and a molecular weight of 692.85 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53476334
Molecular FormulaC38H43F3N4O3S
Molecular Weight692.85 g/mol
Exact Mass692.30
IUPAC NameN-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1
InChIInChI=1S/C38H43F3N4O3S/c1-25(2)49(47,48)31-14-15-34-32(23-31)35(37(46)42-26(3)27-10-5-4-6-11-27)33(24-44-20-16-30(17-21-44)45-18-7-8-19-45)36(43-34)28-12-9-13-29(22-28)38(39,40)41/h4-6,9-15,22-23,25-26,30H,7-8,16-21,24H2,1-3H3,(H,42,46)/t26-/m0/s1
InChIKeyJRMWVBAJZVYHNG-SANMLTNESA-N
XLogP7.65
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53476334) is N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CC(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is JRMWVBAJZVYHNG-SANMLTNESA-N. The full InChI is InChI=1S/C38H43F3N4O3S/c1-25(2)49(47,48)31-14-15-34-32(23-31)35(37(46)42-26(3)27-10-5-4-6-11-27)33(24-44-20-16-30(17-21-44)45-18-7-8-19-45)36(43-34)28-12-9-13-29(22-28)38(39,40)41/h4-6,9-15,22-23,25-26,30H,7-8,16-21,24H2,1-3H3,(H,42,46)/t26-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 692.85 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-6-propan-2-ylsulfonyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53476334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).