N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide

C21H18F3N3O3 — CID 177296237

IUPACN-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nc3c(o2)CCC[C@H]3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H18F3N3O3/c1-29-17-11-13(8-9-25-17)20-27-18-15(6-3-7-16(18)30-20)26-19(28)12-4-2-5-14(10-12)21(22,23)24/h2,4-5,8-11,15H,3,6-7H2,1H3,(H,26,28)/t15-/m1/s1
InChIKeyFMHMQLFMFSXZHK-OAHLLOKOSA-N
MW417.39 g/mol
LogP4.57
Rot. Bonds4

About N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide

N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177296237) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID177296237
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nc3c(o2)CCC[C@H]3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H18F3N3O3/c1-29-17-11-13(8-9-25-17)20-27-18-15(6-3-7-16(18)30-20)26-19(28)12-4-2-5-14(10-12)21(22,23)24/h2,4-5,8-11,15H,3,6-7H2,1H3,(H,26,28)/t15-/m1/s1
InChIKeyFMHMQLFMFSXZHK-OAHLLOKOSA-N
XLogP4.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177051662
N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide
CID 177051161
3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinolin-5-yl]benzamide
CID 177049778
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,5-bis(trifluoromethyl)pyrazole-4-carboxamide
CID 177051638
2-methoxy-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]pyridine-4-carboxamide
CID 177051378
2-methoxy-N-[(8S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]pyridine-4-carboxamide
CID 177051390
3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177051267
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177050002
3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177050618
5-methyl-N-[2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]pyrazine-2-carboxamide
CID 46205683
N-[(3S,4S)-3-methoxypiperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 54389521

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide (CID 177296237) is N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide is COc1cc(-c2nc3c(o2)CCC[C@H]3NC(=O)c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FMHMQLFMFSXZHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-29-17-11-13(8-9-25-17)20-27-18-15(6-3-7-16(18)30-20)26-19(28)12-4-2-5-14(10-12)21(22,23)24/h2,4-5,8-11,15H,3,6-7H2,1H3,(H,26,28)/t15-/m1/s1.
What are the key properties of N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide?
N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 417.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).