N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide

C23H25ClF2N2O — CID 144890862

IUPACN-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide
SMILESCC1CN(c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CCCC1C1CC1
InChIInChI=1S/C23H25ClF2N2O/c1-14-13-28(10-2-3-18(14)15-4-5-15)22-11-16(6-8-21(22)26)23(29)27-17-7-9-20(25)19(24)12-17/h6-9,11-12,14-15,18H,2-5,10,13H2,1H3,(H,27,29)
InChIKeyLPGRQGMPEMICKY-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.13
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide

N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide (PubChem CID 144890862) has the molecular formula C23H25ClF2N2O and a molecular weight of 418.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide
PubChem CID144890862
Molecular FormulaC23H25ClF2N2O
Molecular Weight418.92 g/mol
Exact Mass418.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide
SMILESCC1CN(c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CCCC1C1CC1
InChIInChI=1S/C23H25ClF2N2O/c1-14-13-28(10-2-3-18(14)15-4-5-15)22-11-16(6-8-21(22)26)23(29)27-17-7-9-20(25)19(24)12-17/h6-9,11-12,14-15,18H,2-5,10,13H2,1H3,(H,27,29)
InChIKeyLPGRQGMPEMICKY-UHFFFAOYSA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
CID 144890778
N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde
CID 144890678
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
CID 144890664
N-(3-chloro-4-fluorophenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9096526
N-(3-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335785
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide (CID 144890862) is N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide is CC1CN(c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CCCC1C1CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide?
The InChIKey is LPGRQGMPEMICKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O/c1-14-13-28(10-2-3-18(14)15-4-5-15)22-11-16(6-8-21(22)26)23(29)27-17-7-9-20(25)19(24)12-17/h6-9,11-12,14-15,18H,2-5,10,13H2,1H3,(H,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide?
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide has a molecular weight of 418.92 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide is sourced from PubChem (CID 144890862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).