methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate

C25H24Cl2F3N5O2 — CID 21080607

IUPACmethyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(Cc2cccnc2)c2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C25H24Cl2F3N5O2/c1-37-23(36)16-4-7-18(8-5-16)35(14-15-3-2-10-31-12-15)22-19(25(28,29)30)13-32-24(34-22)33-17-6-9-20(26)21(27)11-17/h2-3,6,9-13,16,18H,4-5,7-8,14H2,1H3,(H,32,33,34)
InChIKeyYZLQRASOMPQGOW-UHFFFAOYSA-N
MW554.40 g/mol
LogP6.68
Rot. Bonds7

About methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate

methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate (PubChem CID 21080607) has the molecular formula C25H24Cl2F3N5O2 and a molecular weight of 554.40 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate
PubChem CID21080607
Molecular FormulaC25H24Cl2F3N5O2
Molecular Weight554.40 g/mol
Exact Mass553.13
IUPAC Namemethyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(Cc2cccnc2)c2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C25H24Cl2F3N5O2/c1-37-23(36)16-4-7-18(8-5-16)35(14-15-3-2-10-31-12-15)22-19(25(28,29)30)13-32-24(34-22)33-17-6-9-20(26)21(27)11-17/h2-3,6,9-13,16,18H,4-5,7-8,14H2,1H3,(H,32,33,34)
InChIKeyYZLQRASOMPQGOW-UHFFFAOYSA-N
XLogP6.68
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate (CID 21080607) is methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(Cc2cccnc2)c2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate?
The InChIKey is YZLQRASOMPQGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F3N5O2/c1-37-23(36)16-4-7-18(8-5-16)35(14-15-3-2-10-31-12-15)22-19(25(28,29)30)13-32-24(34-22)33-17-6-9-20(26)21(27)11-17/h2-3,6,9-13,16,18H,4-5,7-8,14H2,1H3,(H,32,33,34).
What are the key properties of methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate?
methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate has a molecular weight of 554.40 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 21080607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).