2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid

C26H28F5N3O4 — CID 166797141

IUPAC2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2CCCN(C3CCC(C(=O)NCc4cc(F)cc(C(F)(F)F)c4)OC3)CC2)ccc1F
InChIInChI=1S/C26H28F5N3O4/c27-18-11-16(10-17(12-18)26(29,30)31)14-32-24(35)23-5-3-20(15-38-23)34-7-1-6-33(8-9-34)19-2-4-22(28)21(13-19)25(36)37/h2,4,10-13,20,23H,1,3,5-9,14-15H2,(H,32,35)(H,36,37)
InChIKeyQUKPCABCIKKNSI-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.06
Rot. Bonds6

About 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid

2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid (PubChem CID 166797141) has the molecular formula C26H28F5N3O4 and a molecular weight of 541.52 g/mol. Its IUPAC name is 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid
PubChem CID166797141
Molecular FormulaC26H28F5N3O4
Molecular Weight541.52 g/mol
Exact Mass541.20
IUPAC Name2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2CCCN(C3CCC(C(=O)NCc4cc(F)cc(C(F)(F)F)c4)OC3)CC2)ccc1F
InChIInChI=1S/C26H28F5N3O4/c27-18-11-16(10-17(12-18)26(29,30)31)14-32-24(35)23-5-3-20(15-38-23)34-7-1-6-33(8-9-34)19-2-4-22(28)21(13-19)25(36)37/h2,4,10-13,20,23H,1,3,5-9,14-15H2,(H,32,35)(H,36,37)
InChIKeyQUKPCABCIKKNSI-UHFFFAOYSA-N
XLogP4.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
CID 145191711
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521601
[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone
CID 145191882
2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186
5-(azepan-1-yl)-2-fluorobenzoic acid
CID 79694518
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
CID 145191747
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 44547429
5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 122700682
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 22086523
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
CID 115351310

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid (CID 166797141) is 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid is O=C(O)c1cc(N2CCCN(C3CCC(C(=O)NCc4cc(F)cc(C(F)(F)F)c4)OC3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid?
The InChIKey is QUKPCABCIKKNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N3O4/c27-18-11-16(10-17(12-18)26(29,30)31)14-32-24(35)23-5-3-20(15-38-23)34-7-1-6-33(8-9-34)19-2-4-22(28)21(13-19)25(36)37/h2,4,10-13,20,23H,1,3,5-9,14-15H2,(H,32,35)(H,36,37).
What are the key properties of 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid?
2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid has a molecular weight of 541.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid is sourced from PubChem (CID 166797141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).