N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C24H22F3N5O3 — CID 118233841

IUPACN-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3/c1-13-3-6-16(10-18(13)24(25,26)27)30-23(34)31-19-8-7-17(9-14(19)2)35-21-11-20(28-12-29-21)32-22(33)15-4-5-15/h3,6-12,15H,4-5H2,1-2H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyJOGYDNLWHUDWIW-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.90
Rot. Bonds6

About N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118233841) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118233841
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC NameN-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3/c1-13-3-6-16(10-18(13)24(25,26)27)30-23(34)31-19-8-7-17(9-14(19)2)35-21-11-20(28-12-29-21)32-22(33)15-4-5-15/h3,6-12,15H,4-5H2,1-2H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyJOGYDNLWHUDWIW-UHFFFAOYSA-N
XLogP5.90
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118233841) is N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is JOGYDNLWHUDWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-13-3-6-16(10-18(13)24(25,26)27)30-23(34)31-19-8-7-17(9-14(19)2)35-21-11-20(28-12-29-21)32-22(33)15-4-5-15/h3,6-12,15H,4-5H2,1-2H3,(H2,30,31,34)(H,28,29,32,33).
What are the key properties of N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 485.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118233841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).