N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid

C41H30F6N4O4 — CID 86591518

IUPACN-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cnc(CNC(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)cn1.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3N4O2.C14H9F3O2/c1-17-14-32-22(15-31-17)16-33-25(35)19-8-12-21(13-9-19)34-26(36)24-5-3-2-4-23(24)18-6-10-20(11-7-18)27(28,29)30;15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h2-15H,16H2,1H3,(H,33,35)(H,34,36);1-8H,(H,18,19)
InChIKeyYPFQBMXNAKWNMM-UHFFFAOYSA-N
MW756.70 g/mol
LogP9.72
Rot. Bonds8

About N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid

N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 86591518) has the molecular formula C41H30F6N4O4 and a molecular weight of 756.70 g/mol. Its IUPAC name is N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound NameN-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID86591518
Molecular FormulaC41H30F6N4O4
Molecular Weight756.70 g/mol
Exact Mass756.22
IUPAC NameN-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cnc(CNC(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)cn1.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3N4O2.C14H9F3O2/c1-17-14-32-22(15-31-17)16-33-25(35)19-8-12-21(13-9-19)34-26(36)24-5-3-2-4-23(24)18-6-10-20(11-7-18)27(28,29)30;15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h2-15H,16H2,1H3,(H,33,35)(H,34,36);1-8H,(H,18,19)
InChIKeyYPFQBMXNAKWNMM-UHFFFAOYSA-N
XLogP9.72
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.70
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-[(4-methylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70145257
diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
CID 2105849
2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
CID 70144080
N-[[4-(4-methylphenyl)phenyl]methyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 12051304
N-(thiophen-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10189630
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
2-[6-[(pyridine-4-carbonylamino)methyl]-3-pyridinyl]benzoic acid
CID 110097479
N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86591540
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
[6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid
CID 70001635
2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid
CID 110097483

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid (CID 86591518) is N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid is Cc1cnc(CNC(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)cn1.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is YPFQBMXNAKWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2.C14H9F3O2/c1-17-14-32-22(15-31-17)16-33-25(35)19-8-12-21(13-9-19)34-26(36)24-5-3-2-4-23(24)18-6-10-20(11-7-18)27(28,29)30;15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h2-15H,16H2,1H3,(H,33,35)(H,34,36);1-8H,(H,18,19).
What are the key properties of N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid?
N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 756.70 g/mol, XLogP of 9.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 86591518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).