methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C26H31F6N5O7 — CID 159489672

IUPACmethyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O3.2C2HF3O2/c1-15(2)19-14-26(20-13-23-18(12-24-20)21(28)30-4)9-10-27(19)22(29)25-11-17-7-5-16(3)6-8-17;2*3-2(4,5)1(6)7/h5-8,12-13,15,19H,9-11,14H2,1-4H3,(H,25,29);2*(H,6,7)
InChIKeyAFPOFLLUDICANO-UHFFFAOYSA-N
MW639.55 g/mol
LogP3.89
Rot. Bonds5

About methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159489672) has the molecular formula C26H31F6N5O7 and a molecular weight of 639.55 g/mol. Its IUPAC name is methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID159489672
Molecular FormulaC26H31F6N5O7
Molecular Weight639.55 g/mol
Exact Mass639.21
IUPAC Namemethyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O3.2C2HF3O2/c1-15(2)19-14-26(20-13-23-18(12-24-20)21(28)30-4)9-10-27(19)22(29)25-11-17-7-5-16(3)6-8-17;2*3-2(4,5)1(6)7/h5-8,12-13,15,19H,9-11,14H2,1-4H3,(H,25,29);2*(H,6,7)
InChIKeyAFPOFLLUDICANO-UHFFFAOYSA-N
XLogP3.89
TPSA162.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-oxo-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazine-5-carboxylate
CID 24815753
Methyl 6-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-pyrazinecarboxylate
CID 70726935
3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid
CID 57389193
3-[[5-[[3-Methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid
CID 57389194
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid
CID 57389195
3-[[5-[1-[4-[4-(Trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid
CID 57389362
3-[[5-[1-[4-[4-(Trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid
CID 57389363
Methyl 5-[4-[(2-fluorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690111
Methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690202
Methyl 5-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59690625
(R)-3-(4-isopropyl-benzylcarbamoyl)-4-(4-trifluoromethyl-benzenesulfonyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid methyl ester
CID 59703851
4-(2-trifluoromethylbenzoyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-carboxylic acid methyl ester
CID 67173834

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 159489672) is methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AFPOFLLUDICANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.2C2HF3O2/c1-15(2)19-14-26(20-13-23-18(12-24-20)21(28)30-4)9-10-27(19)22(29)25-11-17-7-5-16(3)6-8-17;2*3-2(4,5)1(6)7/h5-8,12-13,15,19H,9-11,14H2,1-4H3,(H,25,29);2*(H,6,7).
What are the key properties of methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 639.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(4-methylphenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159489672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).