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

C32H34F6N6O4 — CID 139550958

IUPAC3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C32H34F6N6O4/c1-48-26-7-4-20(16-24(26)31(33,34)35)23-6-5-22(15-21(23)19-44-9-2-3-27(44)32(36,37)38)41-30(47)25-17-40-28(18-39-25)43-13-11-42(12-14-43)10-8-29(45)46/h4-7,15-18,27H,2-3,8-14,19H2,1H3,(H,41,47)(H,45,46)/t27-/m0/s1
InChIKeyBDYPLBBHOWNHMI-MHZLTWQESA-N
MW680.65 g/mol
LogP5.55
Rot. Bonds10

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

3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 139550958) has the molecular formula C32H34F6N6O4 and a molecular weight of 680.65 g/mol. Its IUPAC name is 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID139550958
Molecular FormulaC32H34F6N6O4
Molecular Weight680.65 g/mol
Exact Mass680.25
IUPAC Name3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C32H34F6N6O4/c1-48-26-7-4-20(16-24(26)31(33,34)35)23-6-5-22(15-21(23)19-44-9-2-3-27(44)32(36,37)38)41-30(47)25-17-40-28(18-39-25)43-13-11-42(12-14-43)10-8-29(45)46/h4-7,15-18,27H,2-3,8-14,19H2,1H3,(H,41,47)(H,45,46)/t27-/m0/s1
InChIKeyBDYPLBBHOWNHMI-MHZLTWQESA-N
XLogP5.55
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 139550958) is 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is COc1ccc(-c2ccc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)cc2CN2CCC[C@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is BDYPLBBHOWNHMI-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34F6N6O4/c1-48-26-7-4-20(16-24(26)31(33,34)35)23-6-5-22(15-21(23)19-44-9-2-3-27(44)32(36,37)38)41-30(47)25-17-40-28(18-39-25)43-13-11-42(12-14-43)10-8-29(45)46/h4-7,15-18,27H,2-3,8-14,19H2,1H3,(H,41,47)(H,45,46)/t27-/m0/s1.
What are the key properties of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 680.65 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 139550958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).