N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide

C25H29F2NO2 — CID 24968995

IUPACN-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C25H29F2NO2/c1-17-2-9-22(23(27)16-17)24(30)28(20-7-8-20)21-10-12-25(13-11-21,14-15-29)18-3-5-19(26)6-4-18/h2-6,9,16,20-21,29H,7-8,10-15H2,1H3
InChIKeyQSBPXQQOEKCBAN-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.14
Rot. Bonds6

About N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide

N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide (PubChem CID 24968995) has the molecular formula C25H29F2NO2 and a molecular weight of 413.51 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide
PubChem CID24968995
Molecular FormulaC25H29F2NO2
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC NameN-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C25H29F2NO2/c1-17-2-9-22(23(27)16-17)24(30)28(20-7-8-20)21-10-12-25(13-11-21,14-15-29)18-3-5-19(26)6-4-18/h2-6,9,16,20-21,29H,7-8,10-15H2,1H3
InChIKeyQSBPXQQOEKCBAN-UHFFFAOYSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide (CID 24968995) is N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccc(F)cc3)CC2)c(F)c1.
What is the InChIKey of N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide?
The InChIKey is QSBPXQQOEKCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO2/c1-17-2-9-22(23(27)16-17)24(30)28(20-7-8-20)21-10-12-25(13-11-21,14-15-29)18-3-5-19(26)6-4-18/h2-6,9,16,20-21,29H,7-8,10-15H2,1H3.
What are the key properties of N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide?
N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide has a molecular weight of 413.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-N-[4-(4-fluorophenyl)-4-(2-hydroxyethyl)cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 24968995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).