2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide

C26H28FN3O2S — CID 142366434

IUPAC2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
SMILESCOc1cccc(CN2CCC(SNNC(=O)c3cc(-c4ccccc4)cc(C)c3F)C2)c1
InChIInChI=1S/C26H28FN3O2S/c1-18-13-21(20-8-4-3-5-9-20)15-24(25(18)27)26(31)28-29-33-23-11-12-30(17-23)16-19-7-6-10-22(14-19)32-2/h3-10,13-15,23,29H,11-12,16-17H2,1-2H3,(H,28,31)
InChIKeyQXAIOZCCYKUWIZ-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.97
Rot. Bonds8

About 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide

2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide (PubChem CID 142366434) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
PubChem CID142366434
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
SMILESCOc1cccc(CN2CCC(SNNC(=O)c3cc(-c4ccccc4)cc(C)c3F)C2)c1
InChIInChI=1S/C26H28FN3O2S/c1-18-13-21(20-8-4-3-5-9-20)15-24(25(18)27)26(31)28-29-33-23-11-12-30(17-23)16-19-7-6-10-22(14-19)32-2/h3-10,13-15,23,29H,11-12,16-17H2,1-2H3,(H,28,31)
InChIKeyQXAIOZCCYKUWIZ-UHFFFAOYSA-N
XLogP4.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-[1-(2-hydroxyethyl)azetidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
CID 142366380
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
2-amino-2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980971
N'-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]sulfonyl-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581329
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide
CID 167555981
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 1343442
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
CID 25449017

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide?
The IUPAC name of 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide (CID 142366434) is 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide?
The canonical SMILES for 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide is COc1cccc(CN2CCC(SNNC(=O)c3cc(-c4ccccc4)cc(C)c3F)C2)c1.
What is the InChIKey of 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide?
The InChIKey is QXAIOZCCYKUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-18-13-21(20-8-4-3-5-9-20)15-24(25(18)27)26(31)28-29-33-23-11-12-30(17-23)16-19-7-6-10-22(14-19)32-2/h3-10,13-15,23,29H,11-12,16-17H2,1-2H3,(H,28,31).
What are the key properties of 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide?
2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide has a molecular weight of 465.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide is sourced from PubChem (CID 142366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).