N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C29H31F3N6O3 — CID 118233914

IUPACN-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(C2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O3/c1-17-11-23(41-26-15-25(33-16-34-26)37-27(39)19-3-4-19)5-6-24(17)36-28(40)35-22-13-20(12-21(14-22)29(30,31)32)18-7-9-38(2)10-8-18/h5-6,11-16,18-19H,3-4,7-10H2,1-2H3,(H2,35,36,40)(H,33,34,37,39)
InChIKeyIITCMIUFBDFTIJ-UHFFFAOYSA-N
MW568.60 g/mol
LogP6.40
Rot. Bonds7

About N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118233914) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118233914
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC NameN-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(C2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O3/c1-17-11-23(41-26-15-25(33-16-34-26)37-27(39)19-3-4-19)5-6-24(17)36-28(40)35-22-13-20(12-21(14-22)29(30,31)32)18-7-9-38(2)10-8-18/h5-6,11-16,18-19H,3-4,7-10H2,1-2H3,(H2,35,36,40)(H,33,34,37,39)
InChIKeyIITCMIUFBDFTIJ-UHFFFAOYSA-N
XLogP6.40
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.40
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-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118233914) is N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(C2CCN(C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is IITCMIUFBDFTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-17-11-23(41-26-15-25(33-16-34-26)37-27(39)19-3-4-19)5-6-24(17)36-28(40)35-22-13-20(12-21(14-22)29(30,31)32)18-7-9-38(2)10-8-18/h5-6,11-16,18-19H,3-4,7-10H2,1-2H3,(H2,35,36,40)(H,33,34,37,39).
What are the key properties of N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 568.60 g/mol, XLogP of 6.40, 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-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118233914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).