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

C27H33Cl2FN4O3S — CID 53319720

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C27H33Cl2FN4O3S/c1-31(18-20-4-7-23(30)8-5-20)26(35)27(21-6-9-24(28)25(29)16-21)17-22(27)19-32-12-14-34(15-13-32)38(36,37)33-10-2-3-11-33/h4-9,16,22H,2-3,10-15,17-19H2,1H3/t22-,27+/m0/s1
InChIKeyDTSKLLQMRMOGBR-WXVAWEFUSA-N
MW583.56 g/mol
LogP4.01
Rot. Bonds8

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

cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 53319720) has the molecular formula C27H33Cl2FN4O3S and a molecular weight of 583.56 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
PubChem CID53319720
Molecular FormulaC27H33Cl2FN4O3S
Molecular Weight583.56 g/mol
Exact Mass582.16
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C27H33Cl2FN4O3S/c1-31(18-20-4-7-23(30)8-5-20)26(35)27(21-6-9-24(28)25(29)16-21)17-22(27)19-32-12-14-34(15-13-32)38(36,37)33-10-2-3-11-33/h4-9,16,22H,2-3,10-15,17-19H2,1H3/t22-,27+/m0/s1
InChIKeyDTSKLLQMRMOGBR-WXVAWEFUSA-N
XLogP4.01
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-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-pyrrolidin-1-ylsulfonylpiperazin-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-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (CID 53319720) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-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-pyrrolidin-1-ylsulfonylpiperazin-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-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is DTSKLLQMRMOGBR-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H33Cl2FN4O3S/c1-31(18-20-4-7-23(30)8-5-20)26(35)27(21-6-9-24(28)25(29)16-21)17-22(27)19-32-12-14-34(15-13-32)38(36,37)33-10-2-3-11-33/h4-9,16,22H,2-3,10-15,17-19H2,1H3/t22-,27+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 583.56 g/mol, XLogP of 4.01, 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-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53319720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).