(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone

C23H19F5N4O2 — CID 112815096

IUPAC(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C23H19F5N4O2/c24-17-7-2-1-6-15(17)21(33)30-10-5-11-31(13-12-30)22(34)16-14-29-32(20(16)23(26,27)28)19-9-4-3-8-18(19)25/h1-4,6-9,14H,5,10-13H2
InChIKeyUSCXMGXNFHGDJV-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.16
Rot. Bonds3

About (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone

(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 112815096) has the molecular formula C23H19F5N4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
PubChem CID112815096
Molecular FormulaC23H19F5N4O2
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C23H19F5N4O2/c24-17-7-2-1-6-15(17)21(33)30-10-5-11-31(13-12-30)22(34)16-14-29-32(20(16)23(26,27)28)19-9-4-3-8-18(19)25/h1-4,6-9,14H,5,10-13H2
InChIKeyUSCXMGXNFHGDJV-UHFFFAOYSA-N
XLogP4.16
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 112820675
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 112813928
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 112814413
[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112837424
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 112829603
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119493676

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone (CID 112815096) is (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is USCXMGXNFHGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O2/c24-17-7-2-1-6-15(17)21(33)30-10-5-11-31(13-12-30)22(34)16-14-29-32(20(16)23(26,27)28)19-9-4-3-8-18(19)25/h1-4,6-9,14H,5,10-13H2.
What are the key properties of (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 478.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 112815096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).