N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide

C19H13F6N5O2 — CID 134556510

IUPACN-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F6N5O2/c20-18(21,22)10-32-15-6-7-26-9-14(15)29-16(31)13-5-8-27-17(30-13)28-12-3-1-11(2-4-12)19(23,24)25/h1-9H,10H2,(H,29,31)(H,27,28,30)
InChIKeyZBLGVBFQWBVFAW-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.83
Rot. Bonds6

About N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide

N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide (PubChem CID 134556510) has the molecular formula C19H13F6N5O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
PubChem CID134556510
Molecular FormulaC19H13F6N5O2
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC NameN-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F6N5O2/c20-18(21,22)10-32-15-6-7-26-9-14(15)29-16(31)13-5-8-27-17(30-13)28-12-3-1-11(2-4-12)19(23,24)25/h1-9H,10H2,(H,29,31)(H,27,28,30)
InChIKeyZBLGVBFQWBVFAW-UHFFFAOYSA-N
XLogP4.83
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide (CID 134556510) is N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide is O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The InChIKey is ZBLGVBFQWBVFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O2/c20-18(21,22)10-32-15-6-7-26-9-14(15)29-16(31)13-5-8-27-17(30-13)28-12-3-1-11(2-4-12)19(23,24)25/h1-9H,10H2,(H,29,31)(H,27,28,30).
What are the key properties of N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide has a molecular weight of 457.33 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 134556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).