4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole

C30H28F3N5O4 — CID 142408712

IUPAC4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole
SMILESCc1cc(-c2nc3cc(OC(F)(F)F)ccc3o2)ccn1.Cc1cnc(C(c2ccccc2)N2CCN(C=O)CC2)o1
InChIInChI=1S/C16H19N3O2.C14H9F3N2O2/c1-13-11-17-16(21-13)15(14-5-3-2-4-6-14)19-9-7-18(12-20)8-10-19;1-8-6-9(4-5-18-8)13-19-11-7-10(21-14(15,16)17)2-3-12(11)20-13/h2-6,11-12,15H,7-10H2,1H3;2-7H,1H3
InChIKeyGZJWFPMWOJNMOG-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.94
Rot. Bonds6

About 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole

4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 142408712) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID142408712
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole
SMILESCc1cc(-c2nc3cc(OC(F)(F)F)ccc3o2)ccn1.Cc1cnc(C(c2ccccc2)N2CCN(C=O)CC2)o1
InChIInChI=1S/C16H19N3O2.C14H9F3N2O2/c1-13-11-17-16(21-13)15(14-5-3-2-4-6-14)19-9-7-18(12-20)8-10-19;1-8-6-9(4-5-18-8)13-19-11-7-10(21-14(15,16)17)2-3-12(11)20-13/h2-6,11-12,15H,7-10H2,1H3;2-7H,1H3
InChIKeyGZJWFPMWOJNMOG-UHFFFAOYSA-N
XLogP5.94
TPSA97.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

PD-0333941
CID 10134976
N-methyl-4-(2-(3-(trifluoromethyl)phenylamino)benzo[d]oxazol-5-yloxy)picolinamide
CID 22041067
2-[4-[4-[(6-Methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71292322
2-[4-[4-[(6-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71292341
2-[4-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71292349
2-(2-fluorobenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790318
4-(2-(3-isopropylphenylamino)benzo[d]oxazol-5-yloxy)-N-(2-morpholinoethyl)picolinamide
CID 54582720
2-Indol-1-yl-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone
CID 118728955
N-[(5-ethyl-2-pyridinyl)methyl]-2-(3-fluorophenyl)-N-methyl-1,3-benzoxazole-5-carboxamide
CID 42532477
6-[(2R)-morpholin-2-yl]-2-[2-(trifluoromethyl)pyridin-4-yl]-1,3-benzoxazole
CID 71657083
6-[(2S)-morpholin-2-yl]-2-[2-(trifluoromethyl)pyridin-4-yl]-1,3-benzoxazole
CID 71657084
5-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-2-methyl-1,3-benzoxazole
CID 169290280

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole (CID 142408712) is 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole is Cc1cc(-c2nc3cc(OC(F)(F)F)ccc3o2)ccn1.Cc1cnc(C(c2ccccc2)N2CCN(C=O)CC2)o1.
What is the InChIKey of 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is GZJWFPMWOJNMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C14H9F3N2O2/c1-13-11-17-16(21-13)15(14-5-3-2-4-6-14)19-9-7-18(12-20)8-10-19;1-8-6-9(4-5-18-8)13-19-11-7-10(21-14(15,16)17)2-3-12(11)20-13/h2-6,11-12,15H,7-10H2,1H3;2-7H,1H3.
What are the key properties of 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole?
4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 579.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-oxazol-2-yl)-phenylmethyl]piperazine-1-carbaldehyde;2-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 142408712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).