1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C27H28F3N5O2 — CID 73295631

IUPAC1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(=O)NC(C)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C27H28F3N5O2/c1-16(33-17(2)36)18-7-10-20(11-8-18)34-25-32-15-22(27(28,29)30)23(35-25)12-9-19-5-3-4-6-21(19)26(13-14-26)24(31)37/h3-8,10-11,15-16H,9,12-14H2,1-2H3,(H2,31,37)(H,33,36)(H,32,34,35)
InChIKeySDAONRBNOVJNMM-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.74
Rot. Bonds9

About 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73295631) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73295631
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(=O)NC(C)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C27H28F3N5O2/c1-16(33-17(2)36)18-7-10-20(11-8-18)34-25-32-15-22(27(28,29)30)23(35-25)12-9-19-5-3-4-6-21(19)26(13-14-26)24(31)37/h3-8,10-11,15-16H,9,12-14H2,1-2H3,(H2,31,37)(H,33,36)(H,32,34,35)
InChIKeySDAONRBNOVJNMM-UHFFFAOYSA-N
XLogP4.74
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
Unsubstituted pyrimidine amide, 37
CID 24824046
(1S,2S,3S)-1-fluoro-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxamide
CID 72948224
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10112533
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73295631) is 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CC(=O)NC(C)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.
What is the InChIKey of 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is SDAONRBNOVJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16(33-17(2)36)18-7-10-20(11-8-18)34-25-32-15-22(27(28,29)30)23(35-25)12-9-19-5-3-4-6-21(19)26(13-14-26)24(31)37/h3-8,10-11,15-16H,9,12-14H2,1-2H3,(H2,31,37)(H,33,36)(H,32,34,35).
What are the key properties of 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(1-acetamidoethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73295631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).