(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid

C32H24ClF5N4O3 — CID 146566971

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C32H24ClF5N4O3/c33-23-12-17(16-39)6-8-21(23)22-9-7-18(20-4-3-10-40-29(20)22)13-26(31(44)45)41-30(43)28-24(34)14-19(15-25(28)35)42-11-2-1-5-27(42)32(36,37)38/h3-4,6-10,12,14-15,26-27H,1-2,5,11,13H2,(H,41,43)(H,44,45)/t26-,27+/m0/s1
InChIKeyBYJGBMILXWWDKE-RRPNLBNLSA-N
MW643.01 g/mol
LogP7.05
Rot. Bonds7

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 146566971) has the molecular formula C32H24ClF5N4O3 and a molecular weight of 643.01 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID146566971
Molecular FormulaC32H24ClF5N4O3
Molecular Weight643.01 g/mol
Exact Mass642.15
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C32H24ClF5N4O3/c33-23-12-17(16-39)6-8-21(23)22-9-7-18(20-4-3-10-40-29(20)22)13-26(31(44)45)41-30(43)28-24(34)14-19(15-25(28)35)42-11-2-1-5-27(42)32(36,37)38/h3-4,6-10,12,14-15,26-27H,1-2,5,11,13H2,(H,41,43)(H,44,45)/t26-,27+/m0/s1
InChIKeyBYJGBMILXWWDKE-RRPNLBNLSA-N
XLogP7.05
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.01
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 146566971) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is BYJGBMILXWWDKE-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H24ClF5N4O3/c33-23-12-17(16-39)6-8-21(23)22-9-7-18(20-4-3-10-40-29(20)22)13-26(31(44)45)41-30(43)28-24(34)14-19(15-25(28)35)42-11-2-1-5-27(42)32(36,37)38/h3-4,6-10,12,14-15,26-27H,1-2,5,11,13H2,(H,41,43)(H,44,45)/t26-,27+/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 643.01 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).