[[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt

C26H23ClCoF3N4O- — CID 177017386

IUPAC[[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt
SMILES[CH2-]CN(C(=O)NC=[Co])c1cnc2ccc(C3=CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(Cl)c2c1
InChIInChI=1S/C26H23ClF3N4O.Co/c1-3-34(25(35)31-2)20-14-22-23(32-15-20)9-8-21(24(22)27)18-10-12-33(13-11-18)16-17-4-6-19(7-5-17)26(28,29)30;/h2,4-10,14-15H,1,3,11-13,16H2,(H,31,35);/q-1;
InChIKeyJXKXBYHHJIVGGG-UHFFFAOYSA-N
MW558.88 g/mol
LogP5.85
Rot. Bonds6

About [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt

[[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt (PubChem CID 177017386) has the molecular formula C26H23ClCoF3N4O- and a molecular weight of 558.88 g/mol. Its IUPAC name is [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt.

Molecular Properties

Compound Name[[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt
PubChem CID177017386
Molecular FormulaC26H23ClCoF3N4O-
Molecular Weight558.88 g/mol
Exact Mass558.08
IUPAC Name[[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt
SMILES[CH2-]CN(C(=O)NC=[Co])c1cnc2ccc(C3=CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(Cl)c2c1
InChIInChI=1S/C26H23ClF3N4O.Co/c1-3-34(25(35)31-2)20-14-22-23(32-15-20)9-8-21(24(22)27)18-10-12-33(13-11-18)16-17-4-6-19(7-5-17)26(28,29)30;/h2,4-10,14-15H,1,3,11-13,16H2,(H,31,35);/q-1;
InChIKeyJXKXBYHHJIVGGG-UHFFFAOYSA-N
XLogP5.85
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016228
3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017775
[1-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 68681649
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid
CID 22100966
5,7-dichloro-2-[2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]ethenyl]quinolin-8-ol
CID 176732605
N-(3-methylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 42858255
3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
CID 58663923
3,3-dipropyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one
CID 177016837
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148265
(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride
CID 142764606
1-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177017566

Frequently Asked Questions

What is the IUPAC name of [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt?
The IUPAC name of [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt (CID 177017386) is [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt.
What is the SMILES notation for [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt?
The canonical SMILES for [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt is [CH2-]CN(C(=O)NC=[Co])c1cnc2ccc(C3=CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(Cl)c2c1.
What is the InChIKey of [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt?
The InChIKey is JXKXBYHHJIVGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N4O.Co/c1-3-34(25(35)31-2)20-14-22-23(32-15-20)9-8-21(24(22)27)18-10-12-33(13-11-18)16-17-4-6-19(7-5-17)26(28,29)30;/h2,4-10,14-15H,1,3,11-13,16H2,(H,31,35);/q-1;.
What are the key properties of [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt?
[[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt has a molecular weight of 558.88 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]quinolin-3-yl]-ethylcarbamoyl]amino]methylidenecobalt is sourced from PubChem (CID 177017386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).