3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline

C30H30ClF2N3S — CID 143473799

About 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline

3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline (PubChem CID 143473799) has the molecular formula C30H30ClF2N3S and a molecular weight of 538.11 g/mol. Its IUPAC name is 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline
• PubChem CID: 143473799
• Molecular Formula: C30H30ClF2N3S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.18
• IUPAC Name: 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline
• SMILES: C=S(=C)(NC(Cc1ccccc1)(c1cccc(C(C)(F)F)c1)c1ccc(C)cn1)c1cc(N)cc(Cl)c1
• InChI: InChI=1S/C30H30ClF2N3S/c1-21-13-14-28(35-20-21)30(19-22-9-6-5-7-10-22,24-12-8-11-23(15-24)29(2,32)33)36-37(3,4)27-17-25(31)16-26(34)18-27/h5-18,20,36H,3-4,19,34H2,1-2H3
• InChIKey: QFARCHYUPNAVKW-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline?

The IUPAC name of 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline (CID 143473799) is 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline.

What is the SMILES notation for 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline?

The canonical SMILES for 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline is C=S(=C)(NC(Cc1ccccc1)(c1cccc(C(C)(F)F)c1)c1ccc(C)cn1)c1cc(N)cc(Cl)c1.

What is the InChIKey of 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline?

The InChIKey is QFARCHYUPNAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3S/c1-21-13-14-28(35-20-21)30(19-22-9-6-5-7-10-22,24-12-8-11-23(15-24)29(2,32)33)36-37(3,4)27-17-25(31)16-26(34)18-27/h5-18,20,36H,3-4,19,34H2,1-2H3.

What are the key properties of 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline?

3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline has a molecular weight of 538.11 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[[1-[3-(1,1-difluoroethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethyl]amino]-dimethylidene-λ6-sulfanyl]aniline is sourced from PubChem (CID 143473799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).