4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide

C30H29Cl2FN4O2 — CID 70816509

IUPAC4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide
SMILESCC(C(=O)N(C)c1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C30H29Cl2FN4O2/c1-18(19-9-14-24(25(33)15-19)28(38)34-22-12-10-20(31)11-13-22)29(39)36(5)27-17-26(30(2,3)4)35-37(27)23-8-6-7-21(32)16-23/h6-18H,1-5H3,(H,34,38)
InChIKeyDZHWWUWHDPFQNY-UHFFFAOYSA-N
MW567.49 g/mol
LogP7.63
Rot. Bonds6

About 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide

4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide (PubChem CID 70816509) has the molecular formula C30H29Cl2FN4O2 and a molecular weight of 567.49 g/mol. Its IUPAC name is 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide
PubChem CID70816509
Molecular FormulaC30H29Cl2FN4O2
Molecular Weight567.49 g/mol
Exact Mass566.17
IUPAC Name4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide
SMILESCC(C(=O)N(C)c1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C30H29Cl2FN4O2/c1-18(19-9-14-24(25(33)15-19)28(38)34-22-12-10-20(31)11-13-22)29(39)36(5)27-17-26(30(2,3)4)35-37(27)23-8-6-7-21(32)16-23/h6-18H,1-5H3,(H,34,38)
InChIKeyDZHWWUWHDPFQNY-UHFFFAOYSA-N
XLogP7.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 71238049
4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-2-fluoro-N-(4-fluorophenyl)benzamide
CID 71572668
[5-[1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-pyridinyl]methylcarbamic acid
CID 71238771
4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
CID 71238239
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide
CID 70816993
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
CID 70816552
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2,4-difluorobenzamide
CID 46087955
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
N-[[4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorophenyl]methyl]acetamide
CID 70816482
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178

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]-N-(4-chlorophenyl)-2-fluorobenzamide?
The IUPAC name of 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide (CID 70816509) is 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide.
What is the SMILES notation for 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide?
The canonical SMILES for 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide is CC(C(=O)N(C)c1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)Nc2ccc(Cl)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]-N-(4-chlorophenyl)-2-fluorobenzamide?
The InChIKey is DZHWWUWHDPFQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O2/c1-18(19-9-14-24(25(33)15-19)28(38)34-22-12-10-20(31)11-13-22)29(39)36(5)27-17-26(30(2,3)4)35-37(27)23-8-6-7-21(32)16-23/h6-18H,1-5H3,(H,34,38).
What are the key properties of 4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide?
4-[1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-N-(4-chlorophenyl)-2-fluorobenzamide has a molecular weight of 567.49 g/mol, XLogP of 7.63, 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]-N-(4-chlorophenyl)-2-fluorobenzamide is sourced from PubChem (CID 70816509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).