CID 168966022

C19H20F4N4O+ — CID 168966022

IUPAC—
SMILESC=CC(=O)NCC1CC2=C([CH]N=[N+]2C(C)F)N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H19F4N4O/c1-3-18(28)24-9-13-8-16-17(10-25-27(16)12(2)20)26(11-13)15-6-4-14(5-7-15)19(21,22)23/h3-7,10,12-13H,1,8-9,11H2,2H3/p+1
InChIKeyXAQQAKHXPYGBBM-UHFFFAOYSA-O
MW396.39 g/mol
LogP4.00
Rot. Bonds5

About CID 168966022

CID 168966022 (PubChem CID 168966022) has the molecular formula C19H20F4N4O+ and a molecular weight of 396.39 g/mol.

Molecular Properties

Compound NameCID 168966022
PubChem CID168966022
Molecular FormulaC19H20F4N4O+
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name—
SMILESC=CC(=O)NCC1CC2=C([CH]N=[N+]2C(C)F)N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H19F4N4O/c1-3-18(28)24-9-13-8-16-17(10-25-27(16)12(2)20)26(11-13)15-6-4-14(5-7-15)19(21,22)23/h3-7,10,12-13H,1,8-9,11H2,2H3/p+1
InChIKeyXAQQAKHXPYGBBM-UHFFFAOYSA-O
XLogP4.00
TPSA47.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 168966022 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
N-[[2-[[3-(nitrosomethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-6-yl]methyl]prop-2-enamide
CID 168965809
N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
CID 172543060
tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
CID 168965790
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
CID 172543276
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
N-[2-oxo-2-[[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]ethyl]prop-2-enamide
CID 166411468
N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 168965859
N-[[(6R)-4-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945467
N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 169043846

Frequently Asked Questions

What is the IUPAC name of CID 168966022?
The IUPAC name of CID 168966022 (CID 168966022) is not available.
What is the SMILES notation for CID 168966022?
The canonical SMILES for CID 168966022 is C=CC(=O)NCC1CC2=C([CH]N=[N+]2C(C)F)N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of CID 168966022?
The InChIKey is XAQQAKHXPYGBBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F4N4O/c1-3-18(28)24-9-13-8-16-17(10-25-27(16)12(2)20)26(11-13)15-6-4-14(5-7-15)19(21,22)23/h3-7,10,12-13H,1,8-9,11H2,2H3/p+1.
What are the key properties of CID 168966022?
CID 168966022 has a molecular weight of 396.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168966022 is sourced from PubChem (CID 168966022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).