[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate

C22H17F3N2O4 — CID 20636750

IUPAC[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(C)ccnc1C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F3N2O4/c1-13-11-12-26-19(20(13)30-14(2)28)21(29)27-16-5-9-18(10-6-16)31-17-7-3-15(4-8-17)22(23,24)25/h3-12H,1-2H3,(H,27,29)
InChIKeyYMNCWXRLSYHXTD-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.38
Rot. Bonds5

About [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate

[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate (PubChem CID 20636750) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
PubChem CID20636750
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(C)ccnc1C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F3N2O4/c1-13-11-12-26-19(20(13)30-14(2)28)21(29)27-16-5-9-18(10-6-16)31-17-7-3-15(4-8-17)22(23,24)25/h3-12H,1-2H3,(H,27,29)
InChIKeyYMNCWXRLSYHXTD-UHFFFAOYSA-N
XLogP5.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate
CID 20636730
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
3-chloro-N-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 122535159
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
3-hydroxy-4-methoxy-N-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 18681912
5-methyl-N-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide
CID 110683987
4-methyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860907
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110860901
methyl N-[4-methoxy-5-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-1,2-oxazol-3-yl]carbamate
CID 23544594
1-[2,6-dimethyl-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 67387269
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
The IUPAC name of [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate (CID 20636750) is [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate.
What is the SMILES notation for [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
The canonical SMILES for [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate is CC(=O)Oc1c(C)ccnc1C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
The InChIKey is YMNCWXRLSYHXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-13-11-12-26-19(20(13)30-14(2)28)21(29)27-16-5-9-18(10-6-16)31-17-7-3-15(4-8-17)22(23,24)25/h3-12H,1-2H3,(H,27,29).
What are the key properties of [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate?
[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate has a molecular weight of 430.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate is sourced from PubChem (CID 20636750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).