3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H27ClF3N3O3 — CID 91190566

IUPAC3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(Cl)c1
InChIInChI=1S/C28H27ClF3N3O3/c29-25-16-20(11-14-33-25)24(36)6-3-12-27(13-15-38-18-27)26(37)34-17-19-7-9-21(10-8-19)35-23-5-2-1-4-22(23)28(30,31)32/h1-2,4-5,7-11,14,16,35H,3,6,12-13,15,17-18H2,(H,34,37)
InChIKeySDRQVAKBAGKWPZ-UHFFFAOYSA-N
MW545.99 g/mol
LogP6.57
Rot. Bonds10

About 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91190566) has the molecular formula C28H27ClF3N3O3 and a molecular weight of 545.99 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91190566
Molecular FormulaC28H27ClF3N3O3
Molecular Weight545.99 g/mol
Exact Mass545.17
IUPAC Name3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(Cl)c1
InChIInChI=1S/C28H27ClF3N3O3/c29-25-16-20(11-14-33-25)24(36)6-3-12-27(13-15-38-18-27)26(37)34-17-19-7-9-21(10-8-19)35-23-5-2-1-4-22(23)28(30,31)32/h1-2,4-5,7-11,14,16,35H,3,6,12-13,15,17-18H2,(H,34,37)
InChIKeySDRQVAKBAGKWPZ-UHFFFAOYSA-N
XLogP6.57
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide 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

CID 59496478
CID 59496478
CID 72307852
CID 72307852
CID 90711872
CID 90711872
CID 90882590
CID 90882590
CID 90884039
CID 90884039
CID 91077328
CID 91077328
CID 91344422
CID 91344422
CID 91391465
CID 91391465
CID 91438270
CID 91438270
CID 91443921
CID 91443921
CID 91501749
CID 91501749
CID 91551102
CID 91551102

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91190566) is 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(Cl)c1.
What is the InChIKey of 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is SDRQVAKBAGKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O3/c29-25-16-20(11-14-33-25)24(36)6-3-12-27(13-15-38-18-27)26(37)34-17-19-7-9-21(10-8-19)35-23-5-2-1-4-22(23)28(30,31)32/h1-2,4-5,7-11,14,16,35H,3,6,12-13,15,17-18H2,(H,34,37).
What are the key properties of 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 545.99 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91190566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).