CID 134788690

C24H23ClF3N3O2S — CID 134788690

IUPAC—
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H23ClF3N3O2S/c1-15(2)23-29-21-11-13-31(34(32,33)19-5-3-4-17(14-19)24(26,27)28)12-10-20(21)22(30-23)16-6-8-18(25)9-7-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeyKVAGYNLVJYYJBH-UHFFFAOYSA-N
MW509.98 g/mol
LogP5.94
Rot. Bonds4

About CID 134788690

CID 134788690 (PubChem CID 134788690) has the molecular formula C24H23ClF3N3O2S and a molecular weight of 509.98 g/mol.

Molecular Properties

Compound NameCID 134788690
PubChem CID134788690
Molecular FormulaC24H23ClF3N3O2S
Molecular Weight509.98 g/mol
Exact Mass509.12
IUPAC Name—
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H23ClF3N3O2S/c1-15(2)23-29-21-11-13-31(34(32,33)19-5-3-4-17(14-19)24(26,27)28)12-10-20(21)22(30-23)16-6-8-18(25)9-7-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeyKVAGYNLVJYYJBH-UHFFFAOYSA-N
XLogP5.94
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134787660
4-[2-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299117
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
CID 134788812
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
CID 134800585
CID 134800585
CID 134795097
CID 134795097
CID 134794683
CID 134794683
4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
1-[4-(4-fluorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 66616333
CID 134793184
CID 134793184
CID 134788237
CID 134788237
4-(4-fluorophenyl)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 66616388

Frequently Asked Questions

What is the IUPAC name of CID 134788690?
The IUPAC name of CID 134788690 (CID 134788690) is not available.
What is the SMILES notation for CID 134788690?
The canonical SMILES for CID 134788690 is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of CID 134788690?
The InChIKey is KVAGYNLVJYYJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O2S/c1-15(2)23-29-21-11-13-31(34(32,33)19-5-3-4-17(14-19)24(26,27)28)12-10-20(21)22(30-23)16-6-8-18(25)9-7-16/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of CID 134788690?
CID 134788690 has a molecular weight of 509.98 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788690 is sourced from PubChem (CID 134788690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).