N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H28F3N6O3+ — CID 143158773

IUPACN-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CNc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)[nH+]cn2)cc1
InChIInChI=1S/C29H27F3N6O3/c1-18-7-10-22(36-27(39)20-5-4-6-21(13-20)29(30,31)32)14-24(18)37-28(40)38(2)26-15-25(34-17-35-26)33-16-19-8-11-23(41-3)12-9-19/h4-15,17H,16H2,1-3H3,(H,36,39)(H,37,40)(H,33,34,35)/p+1
InChIKeyNBBLTAQAWXKVJR-UHFFFAOYSA-O
MW565.58 g/mol
LogP5.76
Rot. Bonds8

About N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 143158773) has the molecular formula C29H28F3N6O3+ and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID143158773
Molecular FormulaC29H28F3N6O3+
Molecular Weight565.58 g/mol
Exact Mass565.22
IUPAC NameN-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CNc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)[nH+]cn2)cc1
InChIInChI=1S/C29H27F3N6O3/c1-18-7-10-22(36-27(39)20-5-4-6-21(13-20)29(30,31)32)14-24(18)37-28(40)38(2)26-15-25(34-17-35-26)33-16-19-8-11-23(41-3)12-9-19/h4-15,17H,16H2,1-3H3,(H,36,39)(H,37,40)(H,33,34,35)/p+1
InChIKeyNBBLTAQAWXKVJR-UHFFFAOYSA-O
XLogP5.76
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[[6-(2-aminoethylamino)pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11648796
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-(2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109171299
5-amino-1-(4-methoxyphenyl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-4-carboxamide
CID 86640865
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562
N-[3-[[(6-aminopyrimidin-4-yl)-[2-(4-sulfamoylphenyl)ethyl]carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11642971
N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 91475620
N-(2-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109171310
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
CID 154056071
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11720566

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 143158773) is N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COc1ccc(CNc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)[nH+]cn2)cc1.
What is the InChIKey of N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NBBLTAQAWXKVJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27F3N6O3/c1-18-7-10-22(36-27(39)20-5-4-6-21(13-20)29(30,31)32)14-24(18)37-28(40)38(2)26-15-25(34-17-35-26)33-16-19-8-11-23(41-3)12-9-19/h4-15,17H,16H2,1-3H3,(H,36,39)(H,37,40)(H,33,34,35)/p+1.
What are the key properties of N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[6-[(4-methoxyphenyl)methylamino]pyrimidin-3-ium-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143158773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).