6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C25H22ClF4N3OS — CID 87119074

IUPAC6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1)N(F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF4N3OS/c26-22-8-4-17-9-11-31-12-10-21(17)23(22)35-15-20-7-3-18(13-32-20)24(34)33(30)14-16-1-5-19(6-2-16)25(27,28)29/h1-8,13,31H,9-12,14-15H2
InChIKeyKABUJEVQURNGAM-UHFFFAOYSA-N
MW523.98 g/mol
LogP6.26
Rot. Bonds6

About 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 87119074) has the molecular formula C25H22ClF4N3OS and a molecular weight of 523.98 g/mol. Its IUPAC name is 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID87119074
Molecular FormulaC25H22ClF4N3OS
Molecular Weight523.98 g/mol
Exact Mass523.11
IUPAC Name6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1)N(F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF4N3OS/c26-22-8-4-17-9-11-31-12-10-21(17)23(22)35-15-20-7-3-18(13-32-20)24(34)33(30)14-16-1-5-19(6-2-16)25(27,28)29/h1-8,13,31H,9-12,14-15H2
InChIKeyKABUJEVQURNGAM-UHFFFAOYSA-N
XLogP6.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 87119074) is 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1)N(F)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is KABUJEVQURNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3OS/c26-22-8-4-17-9-11-31-12-10-21(17)23(22)35-15-20-7-3-18(13-32-20)24(34)33(30)14-16-1-5-19(6-2-16)25(27,28)29/h1-8,13,31H,9-12,14-15H2.
What are the key properties of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 87119074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).