2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid

C32H33F6N5O4 — CID 139535078

IUPAC2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(-c2cnc(NC(=O)c3ccc(N4CCN(CC(=O)O)CC4)cc3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C32H33F6N5O4/c1-47-26-9-6-21(15-25(26)31(33,34)35)24-17-39-28(16-22(24)18-43-10-2-3-27(43)32(36,37)38)40-30(46)20-4-7-23(8-5-20)42-13-11-41(12-14-42)19-29(44)45/h4-9,15-17,27H,2-3,10-14,18-19H2,1H3,(H,44,45)(H,39,40,46)/t27-/m0/s1
InChIKeyUDWXJORCZDNPMN-MHZLTWQESA-N
MW665.64 g/mol
LogP5.76
Rot. Bonds9

About 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid

2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid (PubChem CID 139535078) has the molecular formula C32H33F6N5O4 and a molecular weight of 665.64 g/mol. Its IUPAC name is 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
PubChem CID139535078
Molecular FormulaC32H33F6N5O4
Molecular Weight665.64 g/mol
Exact Mass665.24
IUPAC Name2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(-c2cnc(NC(=O)c3ccc(N4CCN(CC(=O)O)CC4)cc3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C32H33F6N5O4/c1-47-26-9-6-21(15-25(26)31(33,34)35)24-17-39-28(16-22(24)18-43-10-2-3-27(43)32(36,37)38)40-30(46)20-4-7-23(8-5-20)42-13-11-41(12-14-42)19-29(44)45/h4-9,15-17,27H,2-3,10-14,18-19H2,1H3,(H,44,45)(H,39,40,46)/t27-/m0/s1
InChIKeyUDWXJORCZDNPMN-MHZLTWQESA-N
XLogP5.76
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid (CID 139535078) is 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid is COc1ccc(-c2cnc(NC(=O)c3ccc(N4CCN(CC(=O)O)CC4)cc3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
The InChIKey is UDWXJORCZDNPMN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33F6N5O4/c1-47-26-9-6-21(15-25(26)31(33,34)35)24-17-39-28(16-22(24)18-43-10-2-3-27(43)32(36,37)38)40-30(46)20-4-7-23(8-5-20)42-13-11-41(12-14-42)19-29(44)45/h4-9,15-17,27H,2-3,10-14,18-19H2,1H3,(H,44,45)(H,39,40,46)/t27-/m0/s1.
What are the key properties of 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 665.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 139535078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).