4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C18H20F3N5O2 — CID 166632630

IUPAC4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(O)CC3)n2)cc1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)14-9-23-17(25-12-3-1-10(2-4-12)15(22)28)26-16(14)24-11-5-7-13(27)8-6-11/h1-4,9,11,13,27H,5-8H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyLKMNVWCDUCOIDP-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.05
Rot. Bonds5

About 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 166632630) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID166632630
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(O)CC3)n2)cc1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)14-9-23-17(25-12-3-1-10(2-4-12)15(22)28)26-16(14)24-11-5-7-13(27)8-6-11/h1-4,9,11,13,27H,5-8H2,(H2,22,28)(H2,23,24,25,26)
InChIKeyLKMNVWCDUCOIDP-UHFFFAOYSA-N
XLogP3.05
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 166632630) is 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(O)CC3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is LKMNVWCDUCOIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)14-9-23-17(25-12-3-1-10(2-4-12)15(22)28)26-16(14)24-11-5-7-13(27)8-6-11/h1-4,9,11,13,27H,5-8H2,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 395.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 166632630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).