cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

C28H35Cl2FN4O2 — CID 53323715

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)CCN1CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2FN4O2/c1-32(2)26(36)10-11-34-12-14-35(15-13-34)19-22-17-28(22,21-6-9-24(29)25(30)16-21)27(37)33(3)18-20-4-7-23(31)8-5-20/h4-9,16,22H,10-15,17-19H2,1-3H3/t22-,28+/m0/s1
InChIKeyUBLMHOGWPZTKCS-RBISFHTESA-N
MW549.52 g/mol
LogP4.14
Rot. Bonds9

About cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 53323715) has the molecular formula C28H35Cl2FN4O2 and a molecular weight of 549.52 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID53323715
Molecular FormulaC28H35Cl2FN4O2
Molecular Weight549.52 g/mol
Exact Mass548.21
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)CCN1CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2FN4O2/c1-32(2)26(36)10-11-34-12-14-35(15-13-34)19-22-17-28(22,21-6-9-24(29)25(30)16-21)27(37)33(3)18-20-4-7-23(31)8-5-20/h4-9,16,22H,10-15,17-19H2,1-3H3/t22-,28+/m0/s1
InChIKeyUBLMHOGWPZTKCS-RBISFHTESA-N
XLogP4.14
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 53323715) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is CN(C)C(=O)CCN1CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is UBLMHOGWPZTKCS-RBISFHTESA-N. The full InChI is InChI=1S/C28H35Cl2FN4O2/c1-32(2)26(36)10-11-34-12-14-35(15-13-34)19-22-17-28(22,21-6-9-24(29)25(30)16-21)27(37)33(3)18-20-4-7-23(31)8-5-20/h4-9,16,22H,10-15,17-19H2,1-3H3/t22-,28+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 549.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53323715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).