N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C23H21F3N4O2 — CID 134409023

IUPACN-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O2/c1-14-9-18(32-21-11-20(27-13-28-21)30-22(31)16-5-6-16)7-8-19(14)29-17-4-2-3-15(10-17)12-23(24,25)26/h2-4,7-11,13,16,29H,5-6,12H2,1H3,(H,27,28,30,31)
InChIKeyYKLCFQSSVNJUDO-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.77
Rot. Bonds7

About N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 134409023) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID134409023
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC NameN-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O2/c1-14-9-18(32-21-11-20(27-13-28-21)30-22(31)16-5-6-16)7-8-19(14)29-17-4-2-3-15(10-17)12-23(24,25)26/h2-4,7-11,13,16,29H,5-6,12H2,1H3,(H,27,28,30,31)
InChIKeyYKLCFQSSVNJUDO-UHFFFAOYSA-N
XLogP5.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 90020675
N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 158957963
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
N-[3-(2,2,2-trifluoroethyl)phenyl]piperidine-4-carboxamide
CID 119333866
N-[6-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 147478703
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945585
N-[6-(5-amino-2-fluorophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231297
N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 153057964
4-[[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673483
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
tert-butyl 2-[6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-3-pyridinyl]acetate
CID 152794499
4-amino-N-(4-ethoxy-2-methylphenyl)cyclohexane-1-carboxamide
CID 60928404

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 134409023) is N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is YKLCFQSSVNJUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-9-18(32-21-11-20(27-13-28-21)30-22(31)16-5-6-16)7-8-19(14)29-17-4-2-3-15(10-17)12-23(24,25)26/h2-4,7-11,13,16,29H,5-6,12H2,1H3,(H,27,28,30,31).
What are the key properties of N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 442.44 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134409023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).