2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide

C29H32ClF6N5O2 — CID 5032553

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32ClF6N5O2/c1-5-6-9-12-40(26(43)37-20-14-18(28(31,32)33)13-19(15-20)29(34,35)36)17-25(42)38-24-16-23(27(2,3)4)39-41(24)22-11-8-7-10-21(22)30/h7-8,10-11,13-16H,5-6,9,12,17H2,1-4H3,(H,37,43)(H,38,42)
InChIKeyXEUFBGBTMWIYQY-UHFFFAOYSA-N
MW632.05 g/mol
LogP8.52
Rot. Bonds9

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 5032553) has the molecular formula C29H32ClF6N5O2 and a molecular weight of 632.05 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
PubChem CID5032553
Molecular FormulaC29H32ClF6N5O2
Molecular Weight632.05 g/mol
Exact Mass631.21
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32ClF6N5O2/c1-5-6-9-12-40(26(43)37-20-14-18(28(31,32)33)13-19(15-20)29(34,35)36)17-25(42)38-24-16-23(27(2,3)4)39-41(24)22-11-8-7-10-21(22)30/h7-8,10-11,13-16H,5-6,9,12,17H2,1-4H3,(H,37,43)(H,38,42)
InChIKeyXEUFBGBTMWIYQY-UHFFFAOYSA-N
XLogP8.52
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.05
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 3594313
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 24718430
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopropanecarboxamide
CID 42735819
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopentanecarboxamide
CID 42735824
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 4573396
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide
CID 42735818
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3969663
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide (CID 5032553) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is XEUFBGBTMWIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF6N5O2/c1-5-6-9-12-40(26(43)37-20-14-18(28(31,32)33)13-19(15-20)29(34,35)36)17-25(42)38-24-16-23(27(2,3)4)39-41(24)22-11-8-7-10-21(22)30/h7-8,10-11,13-16H,5-6,9,12,17H2,1-4H3,(H,37,43)(H,38,42).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 632.05 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 5032553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).