N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide

C20H22F3N3O2 — CID 131635998

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(C3CNNC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3N3O2/c1-12(13-4-3-5-16(8-13)28-2)26-19(27)14-6-7-17(15-10-24-25-11-15)18(9-14)20(21,22)23/h3-9,12,15,24-25H,10-11H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyTZKAEIKQZMBMOE-GFCCVEGCSA-N
MW393.41 g/mol
LogP3.40
Rot. Bonds5

About N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide

N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 131635998) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID131635998
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(C3CNNC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3N3O2/c1-12(13-4-3-5-16(8-13)28-2)26-19(27)14-6-7-17(15-10-24-25-11-15)18(9-14)20(21,22)23/h3-9,12,15,24-25H,10-11H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyTZKAEIKQZMBMOE-GFCCVEGCSA-N
XLogP3.40
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide (CID 131635998) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(C3CNNC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is TZKAEIKQZMBMOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-12(13-4-3-5-16(8-13)28-2)26-19(27)14-6-7-17(15-10-24-25-11-15)18(9-14)20(21,22)23/h3-9,12,15,24-25H,10-11H2,1-2H3,(H,26,27)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide?
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 393.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 131635998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).