4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid

C31H24F3N5O3 — CID 90654599

IUPAC4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1
InChIKeyRWBUBYJGANUQFM-SANMLTNESA-N
MW571.56 g/mol
LogP5.34
Rot. Bonds8

About 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid

4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid (PubChem CID 90654599) has the molecular formula C31H24F3N5O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid
PubChem CID90654599
Molecular FormulaC31H24F3N5O3
Molecular Weight571.56 g/mol
Exact Mass571.18
IUPAC Name4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1
InChIKeyRWBUBYJGANUQFM-SANMLTNESA-N
XLogP5.34
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid (CID 90654599) is 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid?
The InChIKey is RWBUBYJGANUQFM-SANMLTNESA-N. The full InChI is InChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1.
What are the key properties of 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid?
4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid has a molecular weight of 571.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 90654599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).