butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C30H29ClF4N2O5S — CID 159972684

IUPACbutanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.O=C(O)CCC(=O)O
InChIInChI=1S/C26H23ClF4N2OS.C4H6O4/c27-22-7-3-16-9-11-32-12-10-21(16)25(22)35-15-20-6-2-18(14-33-20)24(34)8-4-17-1-5-19(13-23(17)28)26(29,30)31;5-3(6)1-2-4(7)8/h1-3,5-7,13-14,32H,4,8-12,15H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyOETGDYGPKQUERB-UHFFFAOYSA-N
MW641.08 g/mol
LogP6.62
Rot. Bonds10

About butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159972684) has the molecular formula C30H29ClF4N2O5S and a molecular weight of 641.08 g/mol. Its IUPAC name is butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Namebutanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID159972684
Molecular FormulaC30H29ClF4N2O5S
Molecular Weight641.08 g/mol
Exact Mass640.14
IUPAC Namebutanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.O=C(O)CCC(=O)O
InChIInChI=1S/C26H23ClF4N2OS.C4H6O4/c27-22-7-3-16-9-11-32-12-10-21(16)25(22)35-15-20-6-2-18(14-33-20)24(34)8-4-17-1-5-19(13-23(17)28)26(29,30)31;5-3(6)1-2-4(7)8/h1-3,5-7,13-14,32H,4,8-12,15H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyOETGDYGPKQUERB-UHFFFAOYSA-N
XLogP6.62
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 159972684) is butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is OETGDYGPKQUERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N2OS.C4H6O4/c27-22-7-3-16-9-11-32-12-10-21(16)25(22)35-15-20-6-2-18(14-33-20)24(34)8-4-17-1-5-19(13-23(17)28)26(29,30)31;5-3(6)1-2-4(7)8/h1-3,5-7,13-14,32H,4,8-12,15H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 641.08 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159972684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).