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

C18H18ClF2N3O2 — CID 131636044

IUPAC3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
SMILESO=C(N[C@H](CO)c1c(F)cccc1F)c1ccc(C2CNNC2)c(Cl)c1
InChIInChI=1S/C18H18ClF2N3O2/c19-13-6-10(4-5-12(13)11-7-22-23-8-11)18(26)24-16(9-25)17-14(20)2-1-3-15(17)21/h1-6,11,16,22-23,25H,7-9H2,(H,24,26)/t16-/m1/s1
InChIKeyINMBWLBKRMHXRU-MRXNPFEDSA-N
MW381.81 g/mol
LogP2.27
Rot. Bonds5

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

3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide (PubChem CID 131636044) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
PubChem CID131636044
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC Name3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
SMILESO=C(N[C@H](CO)c1c(F)cccc1F)c1ccc(C2CNNC2)c(Cl)c1
InChIInChI=1S/C18H18ClF2N3O2/c19-13-6-10(4-5-12(13)11-7-22-23-8-11)18(26)24-16(9-25)17-14(20)2-1-3-15(17)21/h1-6,11,16,22-23,25H,7-9H2,(H,24,26)/t16-/m1/s1
InChIKeyINMBWLBKRMHXRU-MRXNPFEDSA-N
XLogP2.27
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,6-difluorophenyl)ethyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131636002
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636009
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
N-(2-amino-1-phenylethyl)-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131635882
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236
N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131636065
4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 157294657
3-amino-4-chloro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184761

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide (CID 131636044) is 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide is O=C(N[C@H](CO)c1c(F)cccc1F)c1ccc(C2CNNC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
The InChIKey is INMBWLBKRMHXRU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c19-13-6-10(4-5-12(13)11-7-22-23-8-11)18(26)24-16(9-25)17-14(20)2-1-3-15(17)21/h1-6,11,16,22-23,25H,7-9H2,(H,24,26)/t16-/m1/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide has a molecular weight of 381.81 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide is sourced from PubChem (CID 131636044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).