(E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one

C24H27F4N7O2 — CID 148689078

IUPAC(E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one
SMILESC=C[C@@H]1CN(Cc2coc(CF)n2)CCN1C(=O)/C=C/C1C=CC(C(F)(F)F)=CC1Cn1nnc(C)n1
InChIInChI=1S/C24H27F4N7O2/c1-3-21-14-33(13-20-15-37-22(11-25)29-20)8-9-34(21)23(36)7-5-17-4-6-19(24(26,27)28)10-18(17)12-35-31-16(2)30-32-35/h3-7,10,15,17-18,21H,1,8-9,11-14H2,2H3/b7-5+/t17?,18?,21-/m1/s1
InChIKeyNTCCZYRAZFYRBK-UWBNGRMCSA-N
MW521.52 g/mol
LogP3.19
Rot. Bonds8

About (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one

(E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one (PubChem CID 148689078) has the molecular formula C24H27F4N7O2 and a molecular weight of 521.52 g/mol. Its IUPAC name is (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one
PubChem CID148689078
Molecular FormulaC24H27F4N7O2
Molecular Weight521.52 g/mol
Exact Mass521.22
IUPAC Name(E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one
SMILESC=C[C@@H]1CN(Cc2coc(CF)n2)CCN1C(=O)/C=C/C1C=CC(C(F)(F)F)=CC1Cn1nnc(C)n1
InChIInChI=1S/C24H27F4N7O2/c1-3-21-14-33(13-20-15-37-22(11-25)29-20)8-9-34(21)23(36)7-5-17-4-6-19(24(26,27)28)10-18(17)12-35-31-16(2)30-32-35/h3-7,10,15,17-18,21H,1,8-9,11-14H2,2H3/b7-5+/t17?,18?,21-/m1/s1
InChIKeyNTCCZYRAZFYRBK-UWBNGRMCSA-N
XLogP3.19
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one (CID 148689078) is (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one is C=C[C@@H]1CN(Cc2coc(CF)n2)CCN1C(=O)/C=C/C1C=CC(C(F)(F)F)=CC1Cn1nnc(C)n1.
What is the InChIKey of (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
The InChIKey is NTCCZYRAZFYRBK-UWBNGRMCSA-N. The full InChI is InChI=1S/C24H27F4N7O2/c1-3-21-14-33(13-20-15-37-22(11-25)29-20)8-9-34(21)23(36)7-5-17-4-6-19(24(26,27)28)10-18(17)12-35-31-16(2)30-32-35/h3-7,10,15,17-18,21H,1,8-9,11-14H2,2H3/b7-5+/t17?,18?,21-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
(E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one has a molecular weight of 521.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-ethenyl-4-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-3-[6-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one is sourced from PubChem (CID 148689078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).