N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide

C19H18F5N3O2 — CID 131636046

IUPACN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H](CO)c1c(F)cccc1F)c1ccc(C2CNNC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F5N3O2/c20-14-2-1-3-15(21)17(14)16(9-28)27-18(29)10-4-5-12(11-7-25-26-8-11)13(6-10)19(22,23)24/h1-6,11,16,25-26,28H,7-9H2,(H,27,29)/t16-/m1/s1
InChIKeyRHUGNHPPKPCMEK-MRXNPFEDSA-N
MW415.36 g/mol
LogP2.64
Rot. Bonds5

About N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide

N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 131636046) has the molecular formula C19H18F5N3O2 and a molecular weight of 415.36 g/mol. Its IUPAC name is N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID131636046
Molecular FormulaC19H18F5N3O2
Molecular Weight415.36 g/mol
Exact Mass415.13
IUPAC NameN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H](CO)c1c(F)cccc1F)c1ccc(C2CNNC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F5N3O2/c20-14-2-1-3-15(21)17(14)16(9-28)27-18(29)10-4-5-12(11-7-25-26-8-11)13(6-10)19(22,23)24/h1-6,11,16,25-26,28H,7-9H2,(H,27,29)/t16-/m1/s1
InChIKeyRHUGNHPPKPCMEK-MRXNPFEDSA-N
XLogP2.64
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide (CID 131636046) is N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide is O=C(N[C@H](CO)c1c(F)cccc1F)c1ccc(C2CNNC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is RHUGNHPPKPCMEK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F5N3O2/c20-14-2-1-3-15(21)17(14)16(9-28)27-18(29)10-4-5-12(11-7-25-26-8-11)13(6-10)19(22,23)24/h1-6,11,16,25-26,28H,7-9H2,(H,27,29)/t16-/m1/s1.
What are the key properties of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 415.36 g/mol, XLogP of 2.64, 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]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 131636046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).