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

C25H23ClF3N5O2 — CID 59511621

IUPAC2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C25H23ClF3N5O2/c26-22-17-19(9-11-30-22)24(35)32-21-4-1-10-31-23(21)34-15-13-33(14-16-34)12-2-3-18-5-7-20(8-6-18)36-25(27,28)29/h1-11,17H,12-16H2,(H,32,35)/b3-2+
InChIKeyKZARCBCGEFGAQO-NSCUHMNNSA-N
MW517.94 g/mol
LogP5.12
Rot. Bonds7

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

2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 59511621) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID59511621
Molecular FormulaC25H23ClF3N5O2
Molecular Weight517.94 g/mol
Exact Mass517.15
IUPAC Name2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C25H23ClF3N5O2/c26-22-17-19(9-11-30-22)24(35)32-21-4-1-10-31-23(21)34-15-13-33(14-16-34)12-2-3-18-5-7-20(8-6-18)36-25(27,28)29/h1-11,17H,12-16H2,(H,32,35)/b3-2+
InChIKeyKZARCBCGEFGAQO-NSCUHMNNSA-N
XLogP5.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide (CID 59511621) is 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1cccnc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is KZARCBCGEFGAQO-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c26-22-17-19(9-11-30-22)24(35)32-21-4-1-10-31-23(21)34-15-13-33(14-16-34)12-2-3-18-5-7-20(8-6-18)36-25(27,28)29/h1-11,17H,12-16H2,(H,32,35)/b3-2+.
What are the key properties of 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 59511621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).