3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid

C30H22Cl2F6N4O3 — CID 87545144

IUPAC3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C9H5F6NO/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-3H,(H2,16,17)
InChIKeyNRMOUWDVRJHMFC-UHFFFAOYSA-N
MW671.43 g/mol
LogP8.01
Rot. Bonds5

About 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid

3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 87545144) has the molecular formula C30H22Cl2F6N4O3 and a molecular weight of 671.43 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID87545144
Molecular FormulaC30H22Cl2F6N4O3
Molecular Weight671.43 g/mol
Exact Mass670.10
IUPAC Name3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H17Cl2N3O2.C9H5F6NO/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-3H,(H2,16,17)
InChIKeyNRMOUWDVRJHMFC-UHFFFAOYSA-N
XLogP8.01
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.43
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 87545144) is 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is NRMOUWDVRJHMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C9H5F6NO/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-3H,(H2,16,17).
What are the key properties of 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 671.43 g/mol, XLogP of 8.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzamide;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 87545144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).