N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide

C19H21F2N3O2 — CID 131636041

IUPACN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
SMILESCc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1C1CNNC1
InChIInChI=1S/C19H21F2N3O2/c1-11-7-12(5-6-14(11)13-8-22-23-9-13)19(26)24-17(10-25)18-15(20)3-2-4-16(18)21/h2-7,13,17,22-23,25H,8-10H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyIOOHVNDAZFWSOW-QGZVFWFLSA-N
MW361.39 g/mol
LogP1.93
Rot. Bonds5

About N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide

N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide (PubChem CID 131636041) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
PubChem CID131636041
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC NameN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
SMILESCc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1C1CNNC1
InChIInChI=1S/C19H21F2N3O2/c1-11-7-12(5-6-14(11)13-8-22-23-9-13)19(26)24-17(10-25)18-15(20)3-2-4-16(18)21/h2-7,13,17,22-23,25H,8-10H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyIOOHVNDAZFWSOW-QGZVFWFLSA-N
XLogP1.93
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455062
US10995084, Ex. No. 3A-4
CID 156906055
US10995084, Ex. No. 5A-8
CID 156906131
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636008
2,5-difluoro-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636031
3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636037
3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636042
3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636044
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
CID 131636046
N-[1-(2-fluorophenyl)ethyl]-3-formyl-4-pyrazolidin-4-ylbenzamide
CID 131636101
N-[1-(2-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636102
N-[(1R)-1-(2-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636103

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide?
The IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide (CID 131636041) is N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide.
What is the SMILES notation for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide?
The canonical SMILES for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide is Cc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1C1CNNC1.
What is the InChIKey of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide?
The InChIKey is IOOHVNDAZFWSOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-11-7-12(5-6-14(11)13-8-22-23-9-13)19(26)24-17(10-25)18-15(20)3-2-4-16(18)21/h2-7,13,17,22-23,25H,8-10H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide?
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide has a molecular weight of 361.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide is sourced from PubChem (CID 131636041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).