N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide

C21H25BrClF3N4O — CID 59186802

IUPACN-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
SMILESCCCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Br
InChIInChI=1S/C21H25BrClF3N4O/c1-2-3-17-18(22)19(30-29-17)27-11-12-4-7-14(8-5-12)28-20(31)15-10-13(21(24,25)26)6-9-16(15)23/h6,9-10,12,14H,2-5,7-8,11H2,1H3,(H,28,31)(H2,27,29,30)
InChIKeySPJNYHKJXYALFZ-UHFFFAOYSA-N
MW521.81 g/mol
LogP6.20
Rot. Bonds7

About N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide

N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide (PubChem CID 59186802) has the molecular formula C21H25BrClF3N4O and a molecular weight of 521.81 g/mol. Its IUPAC name is N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
PubChem CID59186802
Molecular FormulaC21H25BrClF3N4O
Molecular Weight521.81 g/mol
Exact Mass520.09
IUPAC NameN-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
SMILESCCCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Br
InChIInChI=1S/C21H25BrClF3N4O/c1-2-3-17-18(22)19(30-29-17)27-11-12-4-7-14(8-5-12)28-20(31)15-10-13(21(24,25)26)6-9-16(15)23/h6,9-10,12,14H,2-5,7-8,11H2,1H3,(H,28,31)(H2,27,29,30)
InChIKeySPJNYHKJXYALFZ-UHFFFAOYSA-N
XLogP6.20
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.81
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide (CID 59186802) is N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide is CCCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Br.
What is the InChIKey of N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
The InChIKey is SPJNYHKJXYALFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClF3N4O/c1-2-3-17-18(22)19(30-29-17)27-11-12-4-7-14(8-5-12)28-20(31)15-10-13(21(24,25)26)6-9-16(15)23/h6,9-10,12,14H,2-5,7-8,11H2,1H3,(H,28,31)(H2,27,29,30).
What are the key properties of N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?
N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 521.81 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).