4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide

C31H29ClF4N4O2 — CID 70816371

IUPAC4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C(=O)N(C)c1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C31H29ClF4N4O2/c1-18(19-9-14-24(25(33)15-19)28(41)37-22-12-10-20(11-13-22)31(34,35)36)29(42)39(5)27-17-26(30(2,3)4)38-40(27)23-8-6-7-21(32)16-23/h6-18H,1-5H3,(H,37,41)
InChIKeyYOBYLANSESEHGB-UHFFFAOYSA-N
MW601.04 g/mol
LogP8.00
Rot. Bonds6

About 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide

4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 70816371) has the molecular formula C31H29ClF4N4O2 and a molecular weight of 601.04 g/mol. Its IUPAC name is 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID70816371
Molecular FormulaC31H29ClF4N4O2
Molecular Weight601.04 g/mol
Exact Mass600.19
IUPAC Name4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C(=O)N(C)c1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C31H29ClF4N4O2/c1-18(19-9-14-24(25(33)15-19)28(41)37-22-12-10-20(11-13-22)31(34,35)36)29(42)39(5)27-17-26(30(2,3)4)38-40(27)23-8-6-7-21(32)16-23/h6-18H,1-5H3,(H,37,41)
InChIKeyYOBYLANSESEHGB-UHFFFAOYSA-N
XLogP8.00
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.04
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide (CID 70816371) is 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide is CC(C(=O)N(C)c1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YOBYLANSESEHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N4O2/c1-18(19-9-14-24(25(33)15-19)28(41)37-22-12-10-20(11-13-22)31(34,35)36)29(42)39(5)27-17-26(30(2,3)4)38-40(27)23-8-6-7-21(32)16-23/h6-18H,1-5H3,(H,37,41).
What are the key properties of 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide?
4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 601.04 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70816371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).