[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

C28H22F3N5O2 — CID 118215197

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)20-5-7-21(8-6-20)36-24(18-9-13-32-14-10-18)17-23(34-36)27(37)35-15-11-19(12-16-35)26-33-22-3-1-2-4-25(22)38-26/h1-10,13-14,17,19H,11-12,15-16H2
InChIKeyYCCNCMQQQTXUBH-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.11
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 118215197) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID118215197
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)20-5-7-21(8-6-20)36-24(18-9-13-32-14-10-18)17-23(34-36)27(37)35-15-11-19(12-16-35)26-33-22-3-1-2-4-25(22)38-26/h1-10,13-14,17,19H,11-12,15-16H2
InChIKeyYCCNCMQQQTXUBH-UHFFFAOYSA-N
XLogP6.11
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (CID 118215197) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The InChIKey is YCCNCMQQQTXUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c29-28(30,31)20-5-7-21(8-6-20)36-24(18-9-13-32-14-10-18)17-23(34-36)27(37)35-15-11-19(12-16-35)26-33-22-3-1-2-4-25(22)38-26/h1-10,13-14,17,19H,11-12,15-16H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 517.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 118215197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).