N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide

C20H15F6N5O2 — CID 175353421

IUPACN-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1OC(F)C(F)F)c1ccnc(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H15F6N5O2/c21-16(22)17(23)33-15-6-7-27-10-14(15)30-18(32)13-5-8-28-19(31-13)29-9-11-1-3-12(4-2-11)20(24,25)26/h1-8,10,16-17H,9H2,(H,30,32)(H,28,29,31)
InChIKeyBNXWERURKABOPV-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.69
Rot. Bonds8

About N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide

N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide (PubChem CID 175353421) has the molecular formula C20H15F6N5O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide
PubChem CID175353421
Molecular FormulaC20H15F6N5O2
Molecular Weight471.36 g/mol
Exact Mass471.11
IUPAC NameN-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1OC(F)C(F)F)c1ccnc(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H15F6N5O2/c21-16(22)17(23)33-15-6-7-27-10-14(15)30-18(32)13-5-8-28-19(31-13)29-9-11-1-3-12(4-2-11)20(24,25)26/h1-8,10,16-17H,9H2,(H,30,32)(H,28,29,31)
InChIKeyBNXWERURKABOPV-UHFFFAOYSA-N
XLogP4.69
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylbutan-2-ylamino)-N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 175353440
2-(2,4-difluoroanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556610
N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 153405710
N-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109305603
N-(2-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307498
2-[1-(1-adamantyl)ethylamino]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556726
N-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307504
N-(2,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306411
N-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307500
N-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307312
2-chloro-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
CID 175353377
N-[2,6-di(propan-2-yl)phenyl]-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307573

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide (CID 175353421) is N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide is O=C(Nc1cnccc1OC(F)C(F)F)c1ccnc(NCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide?
The InChIKey is BNXWERURKABOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O2/c21-16(22)17(23)33-15-6-7-27-10-14(15)30-18(32)13-5-8-28-19(31-13)29-9-11-1-3-12(4-2-11)20(24,25)26/h1-8,10,16-17H,9H2,(H,30,32)(H,28,29,31).
What are the key properties of N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide?
N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide has a molecular weight of 471.36 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 175353421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).