2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide

C18H18ClF3N4O — CID 141129528

IUPAC2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide
SMILESCc1nc(Cl)cc(NC2CCC(c3c(C(N)=O)cc(F)c(F)c3F)CC2)n1
InChIInChI=1S/C18H18ClF3N4O/c1-8-24-13(19)7-14(25-8)26-10-4-2-9(3-5-10)15-11(18(23)27)6-12(20)16(21)17(15)22/h6-7,9-10H,2-5H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyKMRDTBREOUPNPJ-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.09
Rot. Bonds4

About 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide

2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide (PubChem CID 141129528) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide
PubChem CID141129528
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide
SMILESCc1nc(Cl)cc(NC2CCC(c3c(C(N)=O)cc(F)c(F)c3F)CC2)n1
InChIInChI=1S/C18H18ClF3N4O/c1-8-24-13(19)7-14(25-8)26-10-4-2-9(3-5-10)15-11(18(23)27)6-12(20)16(21)17(15)22/h6-7,9-10H,2-5H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyKMRDTBREOUPNPJ-UHFFFAOYSA-N
XLogP4.09
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide?
The IUPAC name of 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide (CID 141129528) is 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide is Cc1nc(Cl)cc(NC2CCC(c3c(C(N)=O)cc(F)c(F)c3F)CC2)n1.
What is the InChIKey of 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide?
The InChIKey is KMRDTBREOUPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-8-24-13(19)7-14(25-8)26-10-4-2-9(3-5-10)15-11(18(23)27)6-12(20)16(21)17(15)22/h6-7,9-10H,2-5H2,1H3,(H2,23,27)(H,24,25,26).
What are the key properties of 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide?
2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide has a molecular weight of 398.82 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 141129528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).