(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C26H30FN5O — CID 108855035

IUPAC(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O/c27-23-6-8-25(9-7-23)31-14-16-32(17-15-31)26(33)22(18-28)19-29-24-10-12-30(13-11-24)20-21-4-2-1-3-5-21/h1-9,19,24,29H,10-17,20H2/b22-19-
InChIKeyXXXAFZNHJUOOSA-QOCHGBHMSA-N
MW447.56 g/mol
LogP3.14
Rot. Bonds6

About (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108855035) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108855035
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O/c27-23-6-8-25(9-7-23)31-14-16-32(17-15-31)26(33)22(18-28)19-29-24-10-12-30(13-11-24)20-21-4-2-1-3-5-21/h1-9,19,24,29H,10-17,20H2/b22-19-
InChIKeyXXXAFZNHJUOOSA-QOCHGBHMSA-N
XLogP3.14
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
CID 108840553
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827542
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855067
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108855035) is (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is N#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is XXXAFZNHJUOOSA-QOCHGBHMSA-N. The full InChI is InChI=1S/C26H30FN5O/c27-23-6-8-25(9-7-23)31-14-16-32(17-15-31)26(33)22(18-28)19-29-24-10-12-30(13-11-24)20-21-4-2-1-3-5-21/h1-9,19,24,29H,10-17,20H2/b22-19-.
What are the key properties of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 447.56 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).