[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone

C21H18F3N3O3 — CID 25485334

IUPAC[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIInChI=1S/C21H18F3N3O3/c22-15-4-5-17-14(10-15)12-18(25-17)20(29)27-8-6-26(7-9-27)19(28)13-2-1-3-16(11-13)30-21(23)24/h1-5,10-12,21,25H,6-9H2
InChIKeyQRMVLYWKVPVEIY-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.51
Rot. Bonds4

About [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone

[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 25485334) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
PubChem CID25485334
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIInChI=1S/C21H18F3N3O3/c22-15-4-5-17-14(10-15)12-18(25-17)20(29)27-8-6-26(7-9-27)19(28)13-2-1-3-16(11-13)30-21(23)24/h1-5,10-12,21,25H,6-9H2
InChIKeyQRMVLYWKVPVEIY-UHFFFAOYSA-N
XLogP3.51
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
(5-fluoro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034137
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 170157285
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 138000726
(5-fluoro-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581642
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
2-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021429
1-(5-fluoro-1H-indole-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56904889

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone (CID 25485334) is [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone is O=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is QRMVLYWKVPVEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-15-4-5-17-14(10-15)12-18(25-17)20(29)27-8-6-26(7-9-27)19(28)13-2-1-3-16(11-13)30-21(23)24/h1-5,10-12,21,25H,6-9H2.
What are the key properties of [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 417.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25485334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).