3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride

C29H37BrCl2F4N4O2 — CID 86648314

IUPAC3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
SMILESCCC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)c3ccc(F)cc3)C2)CC1.Cl.Cl
InChIInChI=1S/C29H35BrF4N4O2.2ClH/c1-3-27(39)38-12-10-37(11-13-38)26-18-36(19-26)9-8-21(20-4-6-25(31)7-5-20)17-35(2)28(40)22-14-23(29(32,33)34)16-24(30)15-22;;/h4-7,14-16,21,26H,3,8-13,17-19H2,1-2H3;2*1H/t21-;;/m1../s1
InChIKeyZQNGBRDKCCBDMR-GHVWMZMZSA-N
MW700.44 g/mol
LogP5.93
Rot. Bonds9

About 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride

3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride (PubChem CID 86648314) has the molecular formula C29H37BrCl2F4N4O2 and a molecular weight of 700.44 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
PubChem CID86648314
Molecular FormulaC29H37BrCl2F4N4O2
Molecular Weight700.44 g/mol
Exact Mass698.14
IUPAC Name3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
SMILESCCC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)c3ccc(F)cc3)C2)CC1.Cl.Cl
InChIInChI=1S/C29H35BrF4N4O2.2ClH/c1-3-27(39)38-12-10-37(11-13-38)26-18-36(19-26)9-8-21(20-4-6-25(31)7-5-20)17-35(2)28(40)22-14-23(29(32,33)34)16-24(30)15-22;;/h4-7,14-16,21,26H,3,8-13,17-19H2,1-2H3;2*1H/t21-;;/m1../s1
InChIKeyZQNGBRDKCCBDMR-GHVWMZMZSA-N
XLogP5.93
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide;prop-2-enoic acid
CID 145482338
1-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 23661548
N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 23582759
N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68779887
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 143430793
(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
CID 145482340
3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 24989687
acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161003459
tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate
CID 15986716
4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
CID 69325761

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride?
The IUPAC name of 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride (CID 86648314) is 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride?
The canonical SMILES for 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride is CCC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)c3ccc(F)cc3)C2)CC1.Cl.Cl.
What is the InChIKey of 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride?
The InChIKey is ZQNGBRDKCCBDMR-GHVWMZMZSA-N. The full InChI is InChI=1S/C29H35BrF4N4O2.2ClH/c1-3-27(39)38-12-10-37(11-13-38)26-18-36(19-26)9-8-21(20-4-6-25(31)7-5-20)17-35(2)28(40)22-14-23(29(32,33)34)16-24(30)15-22;;/h4-7,14-16,21,26H,3,8-13,17-19H2,1-2H3;2*1H/t21-;;/m1../s1.
What are the key properties of 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride?
3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride has a molecular weight of 700.44 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride is sourced from PubChem (CID 86648314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).