1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide

C19H12F9N5O2 — CID 177050099

IUPAC1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21)c1cn(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C19H12F9N5O2/c20-17(21,22)12-6-8(4-5-29-12)16-31-13-10(2-1-3-11(13)35-16)30-15(34)9-7-33(19(26,27)28)32-14(9)18(23,24)25/h4-7,10H,1-3H2,(H,30,34)/t10-/m0/s1
InChIKeyUDGFAMZXWWZVIA-JTQLQIEISA-N
MW513.32 g/mol
LogP5.25
Rot. Bonds3

About 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide

1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide (PubChem CID 177050099) has the molecular formula C19H12F9N5O2 and a molecular weight of 513.32 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide
PubChem CID177050099
Molecular FormulaC19H12F9N5O2
Molecular Weight513.32 g/mol
Exact Mass513.08
IUPAC Name1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21)c1cn(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C19H12F9N5O2/c20-17(21,22)12-6-8(4-5-29-12)16-31-13-10(2-1-3-11(13)35-16)30-15(34)9-7-33(19(26,27)28)32-14(9)18(23,24)25/h4-7,10H,1-3H2,(H,30,34)/t10-/m0/s1
InChIKeyUDGFAMZXWWZVIA-JTQLQIEISA-N
XLogP5.25
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.32
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(2-phenyl-5-pyridin-3-yl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide
CID 71288692
4-N-cyclopropyl-4-N,1-dimethyl-5-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-4,5-dicarboxamide
CID 71288536
4-(3-Fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(5-methyl-2-phenyl-oxazol-4-yl)-ethyl]-amide
CID 71288592
2-Methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid [2-(5-methyl-2-phenyl-oxazol-4-yl)-ethyl]-amide
CID 71288657
US9914731, Ex. No. 51
CID 118203933
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 170452481
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide
CID 170452482
US9670142, A16 5-benzoxazol-2-yl-pyridine-2-carboxylic acid methyl-((1R,3S)-3-propionylamino-cyclopentyl)-amide
CID 117764315
US9670142, A17 5-benzoxazol-2-yl-pyridine-2-carboxylic acid methyl-((1R,3S)-3-propionylamino-cyclopentyl)-amide
CID 134128240
N-[[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrazol-1-ylbenzamide
CID 42321965
2-[5-(1-Methylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazole;hydrochloride
CID 49798417
2-[5-(1-Piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazole;hydrochloride
CID 49798451

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide (CID 177050099) is 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide is O=C(N[C@H]1CCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21)c1cn(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is UDGFAMZXWWZVIA-JTQLQIEISA-N. The full InChI is InChI=1S/C19H12F9N5O2/c20-17(21,22)12-6-8(4-5-29-12)16-31-13-10(2-1-3-11(13)35-16)30-15(34)9-7-33(19(26,27)28)32-14(9)18(23,24)25/h4-7,10H,1-3H2,(H,30,34)/t10-/m0/s1.
What are the key properties of 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide?
1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 513.32 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 177050099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).