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

C23H20F3N5O4 — CID 72945770

IUPACN-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O4/c1-13-9-16(34-20-11-19(27-12-28-20)31-21(32)14-5-6-14)7-8-18(13)30-22(33)29-15-3-2-4-17(10-15)35-23(24,25)26/h2-4,7-12,14H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32)
InChIKeyBTJHQHRFEMMNAP-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.47
Rot. Bonds7

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

N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 72945770) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID72945770
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC NameN-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O4/c1-13-9-16(34-20-11-19(27-12-28-20)31-21(32)14-5-6-14)7-8-18(13)30-22(33)29-15-3-2-4-17(10-15)35-23(24,25)26/h2-4,7-12,14H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32)
InChIKeyBTJHQHRFEMMNAP-UHFFFAOYSA-N
XLogP5.47
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 72945770) is N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is BTJHQHRFEMMNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-13-9-16(34-20-11-19(27-12-28-20)31-21(32)14-5-6-14)7-8-18(13)30-22(33)29-15-3-2-4-17(10-15)35-23(24,25)26/h2-4,7-12,14H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32).
What are the key properties of N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 487.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 72945770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).