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

C20H18F3N3O2 — CID 118662958

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18F3N3O2/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/h3-12H,1-2H3,(H,24,25)(H,26,27)/t12-/m1/s1
InChIKeyDUUFTCDTPYSKCS-GFCCVEGCSA-N
MW389.38 g/mol
LogP4.60
Rot. Bonds5

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

N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 118662958) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
PubChem CID118662958
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18F3N3O2/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/h3-12H,1-2H3,(H,24,25)(H,26,27)/t12-/m1/s1
InChIKeyDUUFTCDTPYSKCS-GFCCVEGCSA-N
XLogP4.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide (CID 118662958) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is DUUFTCDTPYSKCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F3N3O2/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/h3-12H,1-2H3,(H,24,25)(H,26,27)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide?
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 389.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118662958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).