1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide

C21H17F3N4O — CID 118307519

IUPAC1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cc2)CC1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)17-8-11-26-19(28-17)27-16-3-1-2-14(12-16)13-4-6-15(7-5-13)20(9-10-20)18(25)29/h1-8,11-12H,9-10H2,(H2,25,29)(H,26,27,28)
InChIKeyLWFBPZITRQCUHK-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide

1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 118307519) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID118307519
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cc2)CC1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)17-8-11-26-19(28-17)27-16-3-1-2-14(12-16)13-4-6-15(7-5-13)20(9-10-20)18(25)29/h1-8,11-12H,9-10H2,(H2,25,29)(H,26,27,28)
InChIKeyLWFBPZITRQCUHK-UHFFFAOYSA-N
XLogP4.42
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
CID 118307643
3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
CID 118092554
1-methyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-one
CID 118092635
[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methanol
CID 154462205
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 157362414
N-[3-(aminomethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 64586478
5-hydroxy-5-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
CID 67432576
tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid
CID 67244593
2,2-difluoro-1-phenyl-1-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
CID 67432011
cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67430956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide (CID 118307519) is 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is LWFBPZITRQCUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)17-8-11-26-19(28-17)27-16-3-1-2-14(12-16)13-4-6-15(7-5-13)20(9-10-20)18(25)29/h1-8,11-12H,9-10H2,(H2,25,29)(H,26,27,28).
What are the key properties of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide?
1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118307519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).