trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide

C19H27BrFN3O — CID 95767164

IUPACtrans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)N(CCN1CCN(C)CC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C19H27BrFN3O/c1-14-11-17(14)19(25)24(10-9-23-7-5-22(2)6-8-23)13-15-3-4-16(20)12-18(15)21/h3-4,12,14,17H,5-11,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyYPUGYUCHBASETK-RHSMWYFYSA-N
MW412.35 g/mol
LogP2.82
Rot. Bonds6

About trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 95767164) has the molecular formula C19H27BrFN3O and a molecular weight of 412.35 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID95767164
Molecular FormulaC19H27BrFN3O
Molecular Weight412.35 g/mol
Exact Mass411.13
IUPAC Nametrans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)N(CCN1CCN(C)CC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C19H27BrFN3O/c1-14-11-17(14)19(25)24(10-9-23-7-5-22(2)6-8-23)13-15-3-4-16(20)12-18(15)21/h3-4,12,14,17H,5-11,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyYPUGYUCHBASETK-RHSMWYFYSA-N
XLogP2.82
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol
CID 167939551
N-[(3-bromophenyl)methyl]-N-(2-hydroxyethyl)-2-methylcyclopropane-1-carboxamide
CID 91653095
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55173452
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
2-(4-bromo-2-fluorophenyl)-1-(2-methylcyclopropyl)ethanol
CID 65422333
2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450671
(4-bromo-2-fluorophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725495
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 110670044
4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82979704
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
(4-bromo-2-pyridinyl)-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
CID 174166460

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide (CID 95767164) is trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)N(CCN1CCN(C)CC1)Cc1ccc(Br)cc1F.
What is the InChIKey of trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is YPUGYUCHBASETK-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H27BrFN3O/c1-14-11-17(14)19(25)24(10-9-23-7-5-22(2)6-8-23)13-15-3-4-16(20)12-18(15)21/h3-4,12,14,17H,5-11,13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 412.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95767164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).