N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide

C20H20FN3O2 — CID 131636097

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
SMILESC[C@@H](O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H20FN3O2/c1-12(14-3-6-17(21)7-4-14)24-20(26)15-5-8-18(16-10-22-23-11-16)19(9-15)13(2)25/h3-13,25H,1-2H3,(H,22,23)(H,24,26)/t12-,13-/m1/s1
InChIKeyXRCQVMGYIXAQNO-CHWSQXEVSA-N
MW353.40 g/mol
LogP3.76
Rot. Bonds5

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

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 131636097) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
PubChem CID131636097
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
SMILESC[C@@H](O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H20FN3O2/c1-12(14-3-6-17(21)7-4-14)24-20(26)15-5-8-18(16-10-22-23-11-16)19(9-15)13(2)25/h3-13,25H,1-2H3,(H,22,23)(H,24,26)/t12-,13-/m1/s1
InChIKeyXRCQVMGYIXAQNO-CHWSQXEVSA-N
XLogP3.76
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide (CID 131636097) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide is C[C@@H](O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is XRCQVMGYIXAQNO-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-12(14-3-6-17(21)7-4-14)24-20(26)15-5-8-18(16-10-22-23-11-16)19(9-15)13(2)25/h3-13,25H,1-2H3,(H,22,23)(H,24,26)/t12-,13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 353.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 131636097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).