2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid

C24H21ClF3N3O4 — CID 57447778

IUPAC2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1CNCCc2c1ccc(Cl)c2-n1nccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3N3O4/c25-19-6-5-15-16(7-9-29-12-18(15)17(23(34)35)11-21(32)33)22(19)31-20(8-10-30-31)13-1-3-14(4-2-13)24(26,27)28/h1-6,8,10,17-18,29H,7,9,11-12H2,(H,32,33)(H,34,35)
InChIKeyOOXDTPTZQLCVTL-UHFFFAOYSA-N
MW507.90 g/mol
LogP4.62
Rot. Bonds6

About 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid

2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid (PubChem CID 57447778) has the molecular formula C24H21ClF3N3O4 and a molecular weight of 507.90 g/mol. Its IUPAC name is 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
PubChem CID57447778
Molecular FormulaC24H21ClF3N3O4
Molecular Weight507.90 g/mol
Exact Mass507.12
IUPAC Name2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C1CNCCc2c1ccc(Cl)c2-n1nccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3N3O4/c25-19-6-5-15-16(7-9-29-12-18(15)17(23(34)35)11-21(32)33)22(19)31-20(8-10-30-31)13-1-3-14(4-2-13)24(26,27)28/h1-6,8,10,17-18,29H,7,9,11-12H2,(H,32,33)(H,34,35)
InChIKeyOOXDTPTZQLCVTL-UHFFFAOYSA-N
XLogP4.62
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The IUPAC name of 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid (CID 57447778) is 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid.
What is the SMILES notation for 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The canonical SMILES for 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid is O=C(O)CC(C(=O)O)C1CNCCc2c1ccc(Cl)c2-n1nccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
The InChIKey is OOXDTPTZQLCVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4/c25-19-6-5-15-16(7-9-29-12-18(15)17(23(34)35)11-21(32)33)22(19)31-20(8-10-30-31)13-1-3-14(4-2-13)24(26,27)28/h1-6,8,10,17-18,29H,7,9,11-12H2,(H,32,33)(H,34,35).
What are the key properties of 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid?
2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid has a molecular weight of 507.90 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-9-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]butanedioic acid is sourced from PubChem (CID 57447778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).