(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone

C21H16F3N3O4 — CID 170157285

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIInChI=1S/C21H16F3N3O4/c22-14-2-3-15-13(9-14)10-16(25-15)20(29)27-7-5-26(6-8-27)19(28)12-1-4-17-18(11-12)31-21(23,24)30-17/h1-4,9-11,25H,5-8H2
InChIKeyILTCZAFGMJUQCB-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.23
Rot. Bonds2

About (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone

(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 170157285) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
PubChem CID170157285
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIInChI=1S/C21H16F3N3O4/c22-14-2-3-15-13(9-14)10-16(25-15)20(29)27-7-5-26(6-8-27)19(28)12-1-4-17-18(11-12)31-21(23,24)30-17/h1-4,9-11,25H,5-8H2
InChIKeyILTCZAFGMJUQCB-UHFFFAOYSA-N
XLogP3.23
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 4905053
[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 25485334
(5-fluoro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034137
[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
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 56886344
4-(5-fluoro-1H-indole-2-carbonyl)-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086127
[2-(4,4-difluoropiperidine-1-carbonyl)-1H-indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68680808
2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248354
[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113088126
[(2S)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 42190289
[2-[2-(dimethylamino)ethyl]morpholin-4-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 45173722

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone (CID 170157285) is (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is ILTCZAFGMJUQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-14-2-3-15-13(9-14)10-16(25-15)20(29)27-7-5-26(6-8-27)19(28)12-1-4-17-18(11-12)31-21(23,24)30-17/h1-4,9-11,25H,5-8H2.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone?
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 431.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 170157285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).