N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide

C21H18ClF4N5O2 — CID 70816482

IUPACN-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(NC(=O)N(C)c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F
InChIInChI=1S/C21H18ClF4N5O2/c1-12(32)27-11-13-6-7-15(9-17(13)23)28-20(33)30(2)19-10-18(21(24,25)26)29-31(19)16-5-3-4-14(22)8-16/h3-10H,11H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyFHPOQCHAASPHEO-UHFFFAOYSA-N
MW483.85 g/mol
LogP4.99
Rot. Bonds5

About N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide

N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide (PubChem CID 70816482) has the molecular formula C21H18ClF4N5O2 and a molecular weight of 483.85 g/mol. Its IUPAC name is N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide
PubChem CID70816482
Molecular FormulaC21H18ClF4N5O2
Molecular Weight483.85 g/mol
Exact Mass483.11
IUPAC NameN-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(NC(=O)N(C)c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F
InChIInChI=1S/C21H18ClF4N5O2/c1-12(32)27-11-13-6-7-15(9-17(13)23)28-20(33)30(2)19-10-18(21(24,25)26)29-31(19)16-5-3-4-14(22)8-16/h3-10H,11H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyFHPOQCHAASPHEO-UHFFFAOYSA-N
XLogP4.99
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide?
The IUPAC name of N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide (CID 70816482) is N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide is CC(=O)NCc1ccc(NC(=O)N(C)c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.
What is the InChIKey of N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide?
The InChIKey is FHPOQCHAASPHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2/c1-12(32)27-11-13-6-7-15(9-17(13)23)28-20(33)30(2)19-10-18(21(24,25)26)29-31(19)16-5-3-4-14(22)8-16/h3-10H,11H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide?
N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide has a molecular weight of 483.85 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide is sourced from PubChem (CID 70816482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).