2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid

C29H27F3N4O4 — CID 146218136

IUPAC2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(COCC(=O)O)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H27F3N4O4/c30-29(31,32)25-14-23(22-9-7-21(8-10-22)17-40-18-27(37)38)15-26(35-25)36-13-1-2-24(36)28(39)34-12-11-19-3-5-20(16-33)6-4-19/h3-10,14-15,24H,1-2,11-13,17-18H2,(H,34,39)(H,37,38)/t24-/m0/s1
InChIKeyHNXRDKHONYRCRP-DEOSSOPVSA-N
MW552.55 g/mol
LogP4.57
Rot. Bonds10

About 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid

2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid (PubChem CID 146218136) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid
PubChem CID146218136
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Name2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(COCC(=O)O)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H27F3N4O4/c30-29(31,32)25-14-23(22-9-7-21(8-10-22)17-40-18-27(37)38)15-26(35-25)36-13-1-2-24(36)28(39)34-12-11-19-3-5-20(16-33)6-4-19/h3-10,14-15,24H,1-2,11-13,17-18H2,(H,34,39)(H,37,38)/t24-/m0/s1
InChIKeyHNXRDKHONYRCRP-DEOSSOPVSA-N
XLogP4.57
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[4-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 146217910
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217673
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217677
(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218257
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124
N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-ethoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218015
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218016
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433427
(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218095
3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid
CID 146217686
2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
CID 145433369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid (CID 146218136) is 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(-c3ccc(COCC(=O)O)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid?
The InChIKey is HNXRDKHONYRCRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c30-29(31,32)25-14-23(22-9-7-21(8-10-22)17-40-18-27(37)38)15-26(35-25)36-13-1-2-24(36)28(39)34-12-11-19-3-5-20(16-33)6-4-19/h3-10,14-15,24H,1-2,11-13,17-18H2,(H,34,39)(H,37,38)/t24-/m0/s1.
What are the key properties of 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid?
2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid has a molecular weight of 552.55 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid is sourced from PubChem (CID 146218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).