N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide

C29H28ClFN4O2 — CID 1056783

IUPACN-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2F)n(-c2ccccc2Cl)n1
InChIInChI=1S/C29H28ClFN4O2/c1-29(2,3)25-17-26(35(33-25)24-16-10-8-14-22(24)30)32-27(36)19-34(18-20-11-5-4-6-12-20)28(37)21-13-7-9-15-23(21)31/h4-17H,18-19H2,1-3H3,(H,32,36)
InChIKeyHNXCTBBIASHMCV-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.24
Rot. Bonds7

About N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide

N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 1056783) has the molecular formula C29H28ClFN4O2 and a molecular weight of 519.02 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide
PubChem CID1056783
Molecular FormulaC29H28ClFN4O2
Molecular Weight519.02 g/mol
Exact Mass518.19
IUPAC NameN-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2F)n(-c2ccccc2Cl)n1
InChIInChI=1S/C29H28ClFN4O2/c1-29(2,3)25-17-26(35(33-25)24-16-10-8-14-22(24)30)32-27(36)19-34(18-20-11-5-4-6-12-20)28(37)21-13-7-9-15-23(21)31/h4-17H,18-19H2,1-3H3,(H,32,36)
InChIKeyHNXCTBBIASHMCV-UHFFFAOYSA-N
XLogP6.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide (CID 1056783) is N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2F)n(-c2ccccc2Cl)n1.
What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is HNXCTBBIASHMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O2/c1-29(2,3)25-17-26(35(33-25)24-16-10-8-14-22(24)30)32-27(36)19-34(18-20-11-5-4-6-12-20)28(37)21-13-7-9-15-23(21)31/h4-17H,18-19H2,1-3H3,(H,32,36).
What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide?
N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 519.02 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 1056783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).