(1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine

C21H27ClF3N3O — CID 130389397

IUPAC(1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine
SMILESCC(OCC(F)(F)F)/C(=C\C=C/N)C(C)N(C)Cc1c(C=C2CC2)ccnc1Cl
InChIInChI=1S/C21H27ClF3N3O/c1-14(18(5-4-9-26)15(2)29-13-21(23,24)25)28(3)12-19-17(11-16-6-7-16)8-10-27-20(19)22/h4-5,8-11,14-15H,6-7,12-13,26H2,1-3H3/b9-4-,18-5-
InChIKeyOJEZHIIEOJMKSY-POJYXTDNSA-N
MW429.91 g/mol
LogP5.10
Rot. Bonds9

About (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine

(1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine (PubChem CID 130389397) has the molecular formula C21H27ClF3N3O and a molecular weight of 429.91 g/mol. Its IUPAC name is (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine.

Molecular Properties

Compound Name(1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine
PubChem CID130389397
Molecular FormulaC21H27ClF3N3O
Molecular Weight429.91 g/mol
Exact Mass429.18
IUPAC Name(1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine
SMILESCC(OCC(F)(F)F)/C(=C\C=C/N)C(C)N(C)Cc1c(C=C2CC2)ccnc1Cl
InChIInChI=1S/C21H27ClF3N3O/c1-14(18(5-4-9-26)15(2)29-13-21(23,24)25)28(3)12-19-17(11-16-6-7-16)8-10-27-20(19)22/h4-5,8-11,14-15H,6-7,12-13,26H2,1-3H3/b9-4-,18-5-
InChIKeyOJEZHIIEOJMKSY-POJYXTDNSA-N
XLogP5.10
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine?
The IUPAC name of (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine (CID 130389397) is (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine.
What is the SMILES notation for (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine?
The canonical SMILES for (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine is CC(OCC(F)(F)F)/C(=C\C=C/N)C(C)N(C)Cc1c(C=C2CC2)ccnc1Cl.
What is the InChIKey of (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine?
The InChIKey is OJEZHIIEOJMKSY-POJYXTDNSA-N. The full InChI is InChI=1S/C21H27ClF3N3O/c1-14(18(5-4-9-26)15(2)29-13-21(23,24)25)28(3)12-19-17(11-16-6-7-16)8-10-27-20(19)22/h4-5,8-11,14-15H,6-7,12-13,26H2,1-3H3/b9-4-,18-5-.
What are the key properties of (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine?
(1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine has a molecular weight of 429.91 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-N-[[2-chloro-4-(cyclopropylidenemethyl)-3-pyridinyl]methyl]-5-N-methyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]hexa-1,3-diene-1,5-diamine is sourced from PubChem (CID 130389397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).