3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

C23H26F2N4 — CID 89085524

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=C(C(F)F)C2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C23H26F2N4/c1-2-3-16-10-18(17-8-15(13-26)9-19(11-17)23(24)25)12-22(21(16)14-27)29-20-4-6-28-7-5-20/h2-3,8-10,12,14,17,20,23,28-29H,1,4-7,11,27H2/b16-3-,21-14+
InChIKeyKOIMQQDXAYVJNZ-WVBVKAIMSA-N
MW396.49 g/mol
LogP2.64
Rot. Bonds5

About 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085524) has the molecular formula C23H26F2N4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085524
Molecular FormulaC23H26F2N4
Molecular Weight396.49 g/mol
Exact Mass396.21
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=C(C(F)F)C2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C23H26F2N4/c1-2-3-16-10-18(17-8-15(13-26)9-19(11-17)23(24)25)12-22(21(16)14-27)29-20-4-6-28-7-5-20/h2-3,8-10,12,14,17,20,23,28-29H,1,4-7,11,27H2/b16-3-,21-14+
InChIKeyKOIMQQDXAYVJNZ-WVBVKAIMSA-N
XLogP2.64
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 89085524) is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C=C(C(F)F)C2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is KOIMQQDXAYVJNZ-WVBVKAIMSA-N. The full InChI is InChI=1S/C23H26F2N4/c1-2-3-16-10-18(17-8-15(13-26)9-19(11-17)23(24)25)12-22(21(16)14-27)29-20-4-6-28-7-5-20/h2-3,8-10,12,14,17,20,23,28-29H,1,4-7,11,27H2/b16-3-,21-14+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).