1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C31H31F6N5O4 — CID 139535077

IUPAC1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)c(C(F)(F)F)c2CN2CCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C31H31F6N5O4/c1-46-20-6-4-18(5-7-20)21-8-9-23(27(31(35,36)37)22(21)17-42-12-2-3-25(42)30(32,33)34)40-28(43)24-15-39-26(16-38-24)41-13-10-19(11-14-41)29(44)45/h4-9,15-16,19,25H,2-3,10-14,17H2,1H3,(H,40,43)(H,44,45)/t25-/m0/s1
InChIKeyKRRKROJQXHRURO-VWLOTQADSA-N
MW651.61 g/mol
LogP6.25
Rot. Bonds8

About 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 139535077) has the molecular formula C31H31F6N5O4 and a molecular weight of 651.61 g/mol. Its IUPAC name is 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID139535077
Molecular FormulaC31H31F6N5O4
Molecular Weight651.61 g/mol
Exact Mass651.23
IUPAC Name1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)c(C(F)(F)F)c2CN2CCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C31H31F6N5O4/c1-46-20-6-4-18(5-7-20)21-8-9-23(27(31(35,36)37)22(21)17-42-12-2-3-25(42)30(32,33)34)40-28(43)24-15-39-26(16-38-24)41-13-10-19(11-14-41)29(44)45/h4-9,15-16,19,25H,2-3,10-14,17H2,1H3,(H,40,43)(H,44,45)/t25-/m0/s1
InChIKeyKRRKROJQXHRURO-VWLOTQADSA-N
XLogP6.25
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 139535077) is 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2ccc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)c(C(F)(F)F)c2CN2CCC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KRRKROJQXHRURO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31F6N5O4/c1-46-20-6-4-18(5-7-20)21-8-9-23(27(31(35,36)37)22(21)17-42-12-2-3-25(42)30(32,33)34)40-28(43)24-15-39-26(16-38-24)41-13-10-19(11-14-41)29(44)45/h4-9,15-16,19,25H,2-3,10-14,17H2,1H3,(H,40,43)(H,44,45)/t25-/m0/s1.
What are the key properties of 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 651.61 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).