N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide

C45H39Cl3N6O3 — CID 139125511

IUPACN-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide
SMILESO=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1
InChIInChI=1S/3C15H13ClN2O/c3*16-13(10-12-6-2-1-3-7-12)11-18-15(19)14-8-4-5-9-17-14/h3*1-10H,11H2,(H,18,19)/b3*13-10-
InChIKeyKRLZYMOQIJRVHP-IVURYKIWSA-N
MW818.21 g/mol
LogP9.27
Rot. Bonds12

About N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide

N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide (PubChem CID 139125511) has the molecular formula C45H39Cl3N6O3 and a molecular weight of 818.21 g/mol. Its IUPAC name is N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide
PubChem CID139125511
Molecular FormulaC45H39Cl3N6O3
Molecular Weight818.21 g/mol
Exact Mass816.21
IUPAC NameN-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide
SMILESO=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1
InChIInChI=1S/3C15H13ClN2O/c3*16-13(10-12-6-2-1-3-7-12)11-18-15(19)14-8-4-5-9-17-14/h3*1-10H,11H2,(H,18,19)/b3*13-10-
InChIKeyKRLZYMOQIJRVHP-IVURYKIWSA-N
XLogP9.27
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.21
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide
CID 139125512
N-phenacylpyridine-2-carboxamide
CID 64991609
2-(pyridine-2-carbonylamino)acetic acid;thiophene
CID 66951625
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]pyridine-2-carboxamide
CID 108574860
acetic acid;N-ethylpyridine-2-carboxamide
CID 174901243
N-(2,2-difluoro-2-phenylethyl)pyridine-2-carboxamide
CID 162399417
N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367
N-(2-bromoethyl)pyridine-2-carboxamide
CID 12983473
(E)-2-phenyl-1-pyridin-2-ylethenol
CID 23039790
1-[2-(pyridine-2-carbonylamino)acetyl]piperidine-4-carboxylic acid
CID 119349505
N-(9-oxononyl)pyridine-2-carboxamide
CID 130335282
(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide
CID 155880885

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide?
The IUPAC name of N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide (CID 139125511) is N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide is O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.O=C(NC/C(Cl)=C/c1ccccc1)c1ccccn1.
What is the InChIKey of N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide?
The InChIKey is KRLZYMOQIJRVHP-IVURYKIWSA-N. The full InChI is InChI=1S/3C15H13ClN2O/c3*16-13(10-12-6-2-1-3-7-12)11-18-15(19)14-8-4-5-9-17-14/h3*1-10H,11H2,(H,18,19)/b3*13-10-.
What are the key properties of N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide?
N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide has a molecular weight of 818.21 g/mol, XLogP of 9.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-chloro-3-phenylprop-2-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 139125511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).