N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide

C28H30F3N7O3 — CID 175046339

IUPACN-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(C5CNCCO5)cc4)ncc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H30F3N7O3/c1-18(39)19-2-6-22(7-3-19)35-27(40)38-13-11-37(12-14-38)25-23(28(29,30)31)16-33-26(36-25)34-21-8-4-20(5-9-21)24-17-32-10-15-41-24/h2-9,16,24,32H,10-15,17H2,1H3,(H,35,40)(H,33,34,36)
InChIKeyVOCQVERSBKLSFT-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.46
Rot. Bonds6

About N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 175046339) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID175046339
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC NameN-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(C5CNCCO5)cc4)ncc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H30F3N7O3/c1-18(39)19-2-6-22(7-3-19)35-27(40)38-13-11-37(12-14-38)25-23(28(29,30)31)16-33-26(36-25)34-21-8-4-20(5-9-21)24-17-32-10-15-41-24/h2-9,16,24,32H,10-15,17H2,1H3,(H,35,40)(H,33,34,36)
InChIKeyVOCQVERSBKLSFT-UHFFFAOYSA-N
XLogP4.46
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetylphenyl)-4-[6-methyl-2-(4-morpholin-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175047525
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559336
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
N-(4-morpholin-2-ylphenyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide
CID 90047286
N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559329
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113050
6-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71251088
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 56836053
4-[(2R)-morpholin-2-yl]benzoic acid
CID 96582723
2-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113263
2-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113057
8-(2,6-difluorophenyl)-N-(4-morpholin-2-ylphenyl)quinazolin-2-amine
CID 175011011

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 175046339) is N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(C5CNCCO5)cc4)ncc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is VOCQVERSBKLSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-18(39)19-2-6-22(7-3-19)35-27(40)38-13-11-37(12-14-38)25-23(28(29,30)31)16-33-26(36-25)34-21-8-4-20(5-9-21)24-17-32-10-15-41-24/h2-9,16,24,32H,10-15,17H2,1H3,(H,35,40)(H,33,34,36).
What are the key properties of N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 175046339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).