cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide

C29H35Cl2FN4O2 — CID 53323716

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C29H35Cl2FN4O2/c1-33(18-21-4-7-24(32)8-5-21)28(38)29(22-6-9-25(30)26(31)16-22)17-23(29)19-35-12-14-36(15-13-35)27(37)20-34-10-2-3-11-34/h4-9,16,23H,2-3,10-15,17-20H2,1H3/t23-,29+/m0/s1
InChIKeyZMNUTVBTLNVDLP-MUAVYFROSA-N
MW561.53 g/mol
LogP4.29
Rot. Bonds8

About cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 53323716) has the molecular formula C29H35Cl2FN4O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide
PubChem CID53323716
Molecular FormulaC29H35Cl2FN4O2
Molecular Weight561.53 g/mol
Exact Mass560.21
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C29H35Cl2FN4O2/c1-33(18-21-4-7-24(32)8-5-21)28(38)29(22-6-9-25(30)26(31)16-22)17-23(29)19-35-12-14-36(15-13-35)27(37)20-34-10-2-3-11-34/h4-9,16,23H,2-3,10-15,17-20H2,1H3/t23-,29+/m0/s1
InChIKeyZMNUTVBTLNVDLP-MUAVYFROSA-N
XLogP4.29
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide (CID 53323716) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(C(=O)CN2CCCC2)CC1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is ZMNUTVBTLNVDLP-MUAVYFROSA-N. The full InChI is InChI=1S/C29H35Cl2FN4O2/c1-33(18-21-4-7-24(32)8-5-21)28(38)29(22-6-9-25(30)26(31)16-22)17-23(29)19-35-12-14-36(15-13-35)27(37)20-34-10-2-3-11-34/h4-9,16,23H,2-3,10-15,17-20H2,1H3/t23-,29+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 561.53 g/mol, XLogP of 4.29, 8 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)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53323716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).