2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide

C25H22Cl2F3N5O — CID 59511605

IUPAC2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1cc(Cl)cnc1N1CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C25H22Cl2F3N5O/c26-20-15-21(33-24(36)18-7-8-31-22(27)14-18)23(32-16-20)35-12-10-34(11-13-35)9-1-2-17-3-5-19(6-4-17)25(28,29)30/h1-8,14-16H,9-13H2,(H,33,36)/b2-1+
InChIKeyYHYHYSNJHCMSOG-OWOJBTEDSA-N
MW536.39 g/mol
LogP5.89
Rot. Bonds6

About 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 59511605) has the molecular formula C25H22Cl2F3N5O and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID59511605
Molecular FormulaC25H22Cl2F3N5O
Molecular Weight536.39 g/mol
Exact Mass535.12
IUPAC Name2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1cc(Cl)cnc1N1CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C25H22Cl2F3N5O/c26-20-15-21(33-24(36)18-7-8-31-22(27)14-18)23(32-16-20)35-12-10-34(11-13-35)9-1-2-17-3-5-19(6-4-17)25(28,29)30/h1-8,14-16H,9-13H2,(H,33,36)/b2-1+
InChIKeyYHYHYSNJHCMSOG-OWOJBTEDSA-N
XLogP5.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide (CID 59511605) is 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1cc(Cl)cnc1N1CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is YHYHYSNJHCMSOG-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O/c26-20-15-21(33-24(36)18-7-8-31-22(27)14-18)23(32-16-20)35-12-10-34(11-13-35)9-1-2-17-3-5-19(6-4-17)25(28,29)30/h1-8,14-16H,9-13H2,(H,33,36)/b2-1+.
What are the key properties of 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 536.39 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-chloro-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 59511605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).