3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

C24H28F2N2O — CID 135283616

IUPAC3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(NCC2CCCCC2)c(F)c1
InChIInChI=1S/C24H28F2N2O/c1-15-20(11-18(13-21(15)25)24(29)28-19-8-9-19)17-7-10-23(22(26)12-17)27-14-16-5-3-2-4-6-16/h7,10-13,16,19,27H,2-6,8-9,14H2,1H3,(H,28,29)
InChIKeyMHQMUTXOYXRCIG-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.82
Rot. Bonds6

About 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 135283616) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
PubChem CID135283616
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(NCC2CCCCC2)c(F)c1
InChIInChI=1S/C24H28F2N2O/c1-15-20(11-18(13-21(15)25)24(29)28-19-8-9-19)17-7-10-23(22(26)12-17)27-14-16-5-3-2-4-6-16/h7,10-13,16,19,27H,2-6,8-9,14H2,1H3,(H,28,29)
InChIKeyMHQMUTXOYXRCIG-UHFFFAOYSA-N
XLogP5.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615
3-amino-N-cyclopentyl-5-fluoro-4-methylbenzamide
CID 60861850
3-(cyclopentylmethylamino)-5-fluoro-4-methylbenzamide
CID 62070875
3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283530
N-cyclopentyl-4-(3-fluoro-5-formyl-2-methylphenyl)benzamide
CID 135294028
N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
CID 58656518
[1-[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]carbamic acid
CID 67391023
N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060357
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060880
4-bromo-N-(cyclohexylmethyl)-2-fluoroaniline
CID 29052172
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2-methylbutan-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 11689842

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 135283616) is 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(NCC2CCCCC2)c(F)c1.
What is the InChIKey of 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The InChIKey is MHQMUTXOYXRCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-15-20(11-18(13-21(15)25)24(29)28-19-8-9-19)17-7-10-23(22(26)12-17)27-14-16-5-3-2-4-6-16/h7,10-13,16,19,27H,2-6,8-9,14H2,1H3,(H,28,29).
What are the key properties of 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 398.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 135283616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).