8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine

C21H20ClF3N4O2S2 — CID 168889660

IUPAC8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine
SMILESCN1CCCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1
InChIInChI=1S/C21H20ClF3N4O2S2/c1-29-5-3-4-12-7-17(16(22)6-13(12)10-29)27-20-26-9-15(21(23,24)25)19(28-20)18-8-14(11-32-18)33(2,30)31/h6-9,11H,3-5,10H2,1-2H3,(H,26,27,28)
InChIKeyFGWFZXDXHSLMQD-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.40
Rot. Bonds4

About 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine

8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine (PubChem CID 168889660) has the molecular formula C21H20ClF3N4O2S2 and a molecular weight of 517.00 g/mol. Its IUPAC name is 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine.

Molecular Properties

Compound Name8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine
PubChem CID168889660
Molecular FormulaC21H20ClF3N4O2S2
Molecular Weight517.00 g/mol
Exact Mass516.07
IUPAC Name8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine
SMILESCN1CCCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1
InChIInChI=1S/C21H20ClF3N4O2S2/c1-29-5-3-4-12-7-17(16(22)6-13(12)10-29)27-20-26-9-15(21(23,24)25)19(28-20)18-8-14(11-32-18)33(2,30)31/h6-9,11H,3-5,10H2,1-2H3,(H,26,27,28)
InChIKeyFGWFZXDXHSLMQD-UHFFFAOYSA-N
XLogP5.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine with MolForge

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Related Compounds

US20250144094, Example 32
CID 168888527
US20250144094, Example 204
CID 168888538
US20250144094, Example 202
CID 168888553
US20250144094, Example 83
CID 168888558
US20250144094, Example 110
CID 168888592
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 95
CID 168888642
US20250144094, Example 15
CID 168888681
US20250144094, Example 163
CID 168888704
US20250144094, Example 38
CID 168888708
US20250144094, Example 118
CID 168888736

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine?
The IUPAC name of 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine (CID 168889660) is 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine.
What is the SMILES notation for 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine?
The canonical SMILES for 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine is CN1CCCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1.
What is the InChIKey of 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine?
The InChIKey is FGWFZXDXHSLMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S2/c1-29-5-3-4-12-7-17(16(22)6-13(12)10-29)27-20-26-9-15(21(23,24)25)19(28-20)18-8-14(11-32-18)33(2,30)31/h6-9,11H,3-5,10H2,1-2H3,(H,26,27,28).
What are the key properties of 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine?
8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine has a molecular weight of 517.00 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,5-tetrahydro-2-benzazepin-7-amine is sourced from PubChem (CID 168889660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).