1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C36H32F3N5O3 — CID 175062171

IUPAC1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(-c2ccccc2)ccnc1C=Cc1cc(CCc2cncc(C(N)=O)c2)c(CN2CCCCC2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C36H32F3N5O3/c37-36(38,39)31-18-28(22-44-15-5-4-8-33(44)35(46)47)25(10-9-23-16-27(34(41)45)21-42-20-23)17-26(31)11-12-32-30(19-40)29(13-14-43-32)24-6-2-1-3-7-24/h1-3,6-7,11-14,16-18,20-21,33H,4-5,8-10,15,22H2,(H2,41,45)(H,46,47)
InChIKeyYPSDAOGPIPNNHR-UHFFFAOYSA-N
MW639.68 g/mol
LogP6.53
Rot. Bonds10

About 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175062171) has the molecular formula C36H32F3N5O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID175062171
Molecular FormulaC36H32F3N5O3
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Name1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(-c2ccccc2)ccnc1C=Cc1cc(CCc2cncc(C(N)=O)c2)c(CN2CCCCC2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C36H32F3N5O3/c37-36(38,39)31-18-28(22-44-15-5-4-8-33(44)35(46)47)25(10-9-23-16-27(34(41)45)21-42-20-23)17-26(31)11-12-32-30(19-40)29(13-14-43-32)24-6-2-1-3-7-24/h1-3,6-7,11-14,16-18,20-21,33H,4-5,8-10,15,22H2,(H2,41,45)(H,46,47)
InChIKeyYPSDAOGPIPNNHR-UHFFFAOYSA-N
XLogP6.53
TPSA133.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170028335
1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid
CID 175067193
1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 175105686
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 170029760
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 175062171) is 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is N#Cc1c(-c2ccccc2)ccnc1C=Cc1cc(CCc2cncc(C(N)=O)c2)c(CN2CCCCC2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is YPSDAOGPIPNNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O3/c37-36(38,39)31-18-28(22-44-15-5-4-8-33(44)35(46)47)25(10-9-23-16-27(34(41)45)21-42-20-23)17-26(31)11-12-32-30(19-40)29(13-14-43-32)24-6-2-1-3-7-24/h1-3,6-7,11-14,16-18,20-21,33H,4-5,8-10,15,22H2,(H2,41,45)(H,46,47).
What are the key properties of 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 639.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175062171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).