N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H16F3N5O2 — CID 146220624

IUPACN-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1noc2c1CCCC2
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)14-5-6-22-7-11(14)9-26-10-12(8-23-26)24-17(27)16-13-3-1-2-4-15(13)28-25-16/h5-8,10H,1-4,9H2,(H,24,27)
InChIKeyCFWQXTVCNNNZGH-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.46
Rot. Bonds4

About N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 146220624) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID146220624
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC NameN-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1noc2c1CCCC2
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)14-5-6-22-7-11(14)9-26-10-12(8-23-26)24-17(27)16-13-3-1-2-4-15(13)28-25-16/h5-8,10H,1-4,9H2,(H,24,27)
InChIKeyCFWQXTVCNNNZGH-UHFFFAOYSA-N
XLogP3.46
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 146220624) is N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1noc2c1CCCC2.
What is the InChIKey of N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is CFWQXTVCNNNZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c19-18(20,21)14-5-6-22-7-11(14)9-26-10-12(8-23-26)24-17(27)16-13-3-1-2-4-15(13)28-25-16/h5-8,10H,1-4,9H2,(H,24,27).
What are the key properties of N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 146220624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).