2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C33H31F3N6O3 — CID 58428977

IUPAC2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H31F3N6O3/c34-33(35,36)30-29(45-32(39-30)41-14-12-24(13-15-41)23-6-2-1-3-7-23)26(43)20-22-10-11-28(37-21-22)40-16-18-42(19-17-40)31-38-25-8-4-5-9-27(25)44-31/h1-11,21,24H,12-20H2
InChIKeyIHPFMJMVZJMLRR-UHFFFAOYSA-N
MW616.64 g/mol
LogP6.37
Rot. Bonds7

About 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428977) has the molecular formula C33H31F3N6O3 and a molecular weight of 616.64 g/mol. Its IUPAC name is 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428977
Molecular FormulaC33H31F3N6O3
Molecular Weight616.64 g/mol
Exact Mass616.24
IUPAC Name2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H31F3N6O3/c34-33(35,36)30-29(45-32(39-30)41-14-12-24(13-15-41)23-6-2-1-3-7-23)26(43)20-22-10-11-28(37-21-22)40-16-18-42(19-17-40)31-38-25-8-4-5-9-27(25)44-31/h1-11,21,24H,12-20H2
InChIKeyIHPFMJMVZJMLRR-UHFFFAOYSA-N
XLogP6.37
TPSA91.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
CID 71542383
N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-3-ylpyridine-2-carboxamide
CID 71542381
6-(6-amino-3-pyridinyl)-N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)pyridine-2-carboxamide
CID 71542476
4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 162668909
3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 72725453
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 50991340
5-[3-(4,4-Difluoropiperidin-1-yl)pyrido[2,3-b]pyrazin-6-yl]-1,3-benzoxazol-2-amine
CID 70648859
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-(4-fluoropiperidin-1-yl)methanone
CID 70798436
2-(1,3-Dihydroisoindol-2-yl)-5-(2-methoxy-4-pyridinyl)-1,3-benzoxazole
CID 70903052
13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one
CID 162656125
2-(1,3-benzoxazol-2-ylamino)-4-[4-(trifluoromethyl)pyridin-3-yl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926033
2-(1,3-benzoxazol-2-ylamino)-4-[3-(trifluoromethyl)pyridin-2-yl]-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926034

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428977) is 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is IHPFMJMVZJMLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3/c34-33(35,36)30-29(45-32(39-30)41-14-12-24(13-15-41)23-6-2-1-3-7-23)26(43)20-22-10-11-28(37-21-22)40-16-18-42(19-17-40)31-38-25-8-4-5-9-27(25)44-31/h1-11,21,24H,12-20H2.
What are the key properties of 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 616.64 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).