5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide

C28H20ClF3N4O3S — CID 148965845

IUPAC5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)s1
InChIInChI=1S/C28H20ClF3N4O3S/c29-18-5-7-21-16(11-18)12-23(37)22(13-19-3-1-2-10-33-19)36(27(21)39)15-20-6-8-24(40-20)26(38)35-25-9-4-17(14-34-25)28(30,31)32/h1-11,14,22H,12-13,15H2,(H,34,35,38)/t22-/m1/s1
InChIKeyPSUWIUSSOHSHAL-JOCHJYFZSA-N
MW585.01 g/mol
LogP5.84
Rot. Bonds6

About 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide

5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 148965845) has the molecular formula C28H20ClF3N4O3S and a molecular weight of 585.01 g/mol. Its IUPAC name is 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
PubChem CID148965845
Molecular FormulaC28H20ClF3N4O3S
Molecular Weight585.01 g/mol
Exact Mass584.09
IUPAC Name5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)s1
InChIInChI=1S/C28H20ClF3N4O3S/c29-18-5-7-21-16(11-18)12-23(37)22(13-19-3-1-2-10-33-19)36(27(21)39)15-20-6-8-24(40-20)26(38)35-25-9-4-17(14-34-25)28(30,31)32/h1-11,14,22H,12-13,15H2,(H,34,35,38)/t22-/m1/s1
InChIKeyPSUWIUSSOHSHAL-JOCHJYFZSA-N
XLogP5.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (CID 148965845) is 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)s1.
What is the InChIKey of 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is PSUWIUSSOHSHAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H20ClF3N4O3S/c29-18-5-7-21-16(11-18)12-23(37)22(13-19-3-1-2-10-33-19)36(27(21)39)15-20-6-8-24(40-20)26(38)35-25-9-4-17(14-34-25)28(30,31)32/h1-11,14,22H,12-13,15H2,(H,34,35,38)/t22-/m1/s1.
What are the key properties of 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 585.01 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 148965845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).