(Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide

C36H39F3N4O2 — CID 156647485

IUPAC(Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide
SMILESC/C(N)=C/NCc1ccccc1.CN1CCC(Oc2ccc(-c3ccc(NC=O)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C26H25F3N2O2.C10H14N2/c1-31-13-11-22(12-14-31)33-23-9-10-24(18-5-7-21(8-6-18)30-17-32)25(16-23)19-3-2-4-20(15-19)26(27,28)29;1-9(11)7-12-8-10-5-3-2-4-6-10/h2-10,15-17,22H,11-14H2,1H3,(H,30,32);2-7,12H,8,11H2,1H3/b;9-7-
InChIKeyPGWYXYKYBCIIHM-QFWHIOIXSA-N
MW616.73 g/mol
LogP7.68
Rot. Bonds9

About (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide

(Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide (PubChem CID 156647485) has the molecular formula C36H39F3N4O2 and a molecular weight of 616.73 g/mol. Its IUPAC name is (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide.

Molecular Properties

Compound Name(Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide
PubChem CID156647485
Molecular FormulaC36H39F3N4O2
Molecular Weight616.73 g/mol
Exact Mass616.30
IUPAC Name(Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide
SMILESC/C(N)=C/NCc1ccccc1.CN1CCC(Oc2ccc(-c3ccc(NC=O)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C26H25F3N2O2.C10H14N2/c1-31-13-11-22(12-14-31)33-23-9-10-24(18-5-7-21(8-6-18)30-17-32)25(16-23)19-3-2-4-20(15-19)26(27,28)29;1-9(11)7-12-8-10-5-3-2-4-6-10/h2-10,15-17,22H,11-14H2,1H3,(H,30,32);2-7,12H,8,11H2,1H3/b;9-7-
InChIKeyPGWYXYKYBCIIHM-QFWHIOIXSA-N
XLogP7.68
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-tert-butyl-N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
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N-[2-[4-(4-anilinocyclohexyl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide?
The IUPAC name of (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide (CID 156647485) is (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide.
What is the SMILES notation for (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide?
The canonical SMILES for (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide is C/C(N)=C/NCc1ccccc1.CN1CCC(Oc2ccc(-c3ccc(NC=O)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide?
The InChIKey is PGWYXYKYBCIIHM-QFWHIOIXSA-N. The full InChI is InChI=1S/C26H25F3N2O2.C10H14N2/c1-31-13-11-22(12-14-31)33-23-9-10-24(18-5-7-21(8-6-18)30-17-32)25(16-23)19-3-2-4-20(15-19)26(27,28)29;1-9(11)7-12-8-10-5-3-2-4-6-10/h2-10,15-17,22H,11-14H2,1H3,(H,30,32);2-7,12H,8,11H2,1H3/b;9-7-.
What are the key properties of (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide?
(Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide has a molecular weight of 616.73 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-benzylprop-1-ene-1,2-diamine;N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]formamide is sourced from PubChem (CID 156647485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).