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

C31H33Cl2F6N5O4 — CID 153347760

IUPAC1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
SMILESCOc1ccc(-c2cc(CN3CCC[C@H]3C(F)(F)F)cc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)c2)cc1C(F)(F)F.Cl.Cl
InChIInChI=1S/C31H31F6N5O4.2ClH/c1-46-25-5-4-20(14-23(25)30(32,33)34)21-11-18(17-42-8-2-3-26(42)31(35,36)37)12-22(13-21)40-28(43)24-15-39-27(16-38-24)41-9-6-19(7-10-41)29(44)45;;/h4-5,11-16,19,26H,2-3,6-10,17H2,1H3,(H,40,43)(H,44,45);2*1H/t26-;;/m0../s1
InChIKeyYESSEFCIOHOKEM-ROPHLPQBSA-N
MW724.53 g/mol
LogP7.09
Rot. Bonds8

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

1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 153347760) has the molecular formula C31H33Cl2F6N5O4 and a molecular weight of 724.53 g/mol. Its IUPAC name is 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
PubChem CID153347760
Molecular FormulaC31H33Cl2F6N5O4
Molecular Weight724.53 g/mol
Exact Mass723.18
IUPAC Name1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
SMILESCOc1ccc(-c2cc(CN3CCC[C@H]3C(F)(F)F)cc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)c2)cc1C(F)(F)F.Cl.Cl
InChIInChI=1S/C31H31F6N5O4.2ClH/c1-46-25-5-4-20(14-23(25)30(32,33)34)21-11-18(17-42-8-2-3-26(42)31(35,36)37)12-22(13-21)40-28(43)24-15-39-27(16-38-24)41-9-6-19(7-10-41)29(44)45;;/h4-5,11-16,19,26H,2-3,6-10,17H2,1H3,(H,40,43)(H,44,45);2*1H/t26-;;/m0../s1
InChIKeyYESSEFCIOHOKEM-ROPHLPQBSA-N
XLogP7.09
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.53
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[[4-[3-[3-[(5-Aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155288585
1-[[4-[3-[3-[(6-Aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379336
1-[3-[[3-Amino-6-(2-methoxyphenyl)pyrazine-2-carbonyl]amino]-4-pyridinyl]piperidine-4-carboxylic acid
CID 168285764
(6R)-N-(1-benzylpiperidin-4-yl)-6-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 93013428
[6-(4-Methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]{4-[3-(trifluoromethyl)phenyl]piperazino}methanone
CID 44197706
[6-(4-Methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 44198112
[6-(5-Fluoro-2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]{4-[3-(trifluoromethyl)phenyl]piperazino}methanone
CID 44198742
3-[4-[5-[[4-[4-Methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016671
3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016733
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]pyrazine-2-carboxamide
CID 137459427
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridin-2-yl]pyrazine-2-carboxamide
CID 137459430
3-[4-[5-[[5-[(2-Ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 138638519

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride (CID 153347760) is 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride is COc1ccc(-c2cc(CN3CCC[C@H]3C(F)(F)F)cc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)c2)cc1C(F)(F)F.Cl.Cl.
What is the InChIKey of 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is YESSEFCIOHOKEM-ROPHLPQBSA-N. The full InChI is InChI=1S/C31H31F6N5O4.2ClH/c1-46-25-5-4-20(14-23(25)30(32,33)34)21-11-18(17-42-8-2-3-26(42)31(35,36)37)12-22(13-21)40-28(43)24-15-39-27(16-38-24)41-9-6-19(7-10-41)29(44)45;;/h4-5,11-16,19,26H,2-3,6-10,17H2,1H3,(H,40,43)(H,44,45);2*1H/t26-;;/m0../s1.
What are the key properties of 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride?
1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 724.53 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 153347760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).