4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide

C30H39Cl2F4N5O3S — CID 46208253

IUPAC4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCN(S(=O)(=O)N(C)C)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H39Cl2F4N5O3S/c1-37(2)45(43,44)41-14-12-39(13-15-41)11-5-4-6-29(42)40-19-23(22-8-10-25(31)26(32)17-22)28(20-40)38(3)18-21-7-9-24(27(33)16-21)30(34,35)36/h7-10,16-17,23,28H,4-6,11-15,18-20H2,1-3H3/t23-,28+/m1/s1
InChIKeySXJBLMMCIUGBJE-LXFBAYGMSA-N
MW696.64 g/mol
LogP5.17
Rot. Bonds11

About 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 46208253) has the molecular formula C30H39Cl2F4N5O3S and a molecular weight of 696.64 g/mol. Its IUPAC name is 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID46208253
Molecular FormulaC30H39Cl2F4N5O3S
Molecular Weight696.64 g/mol
Exact Mass695.21
IUPAC Name4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCN(S(=O)(=O)N(C)C)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H39Cl2F4N5O3S/c1-37(2)45(43,44)41-14-12-39(13-15-41)11-5-4-6-29(42)40-19-23(22-8-10-25(31)26(32)17-22)28(20-40)38(3)18-21-7-9-24(27(33)16-21)30(34,35)36/h7-10,16-17,23,28H,4-6,11-15,18-20H2,1-3H3/t23-,28+/m1/s1
InChIKeySXJBLMMCIUGBJE-LXFBAYGMSA-N
XLogP5.17
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.64
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 46208253) is 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCN(S(=O)(=O)N(C)C)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is SXJBLMMCIUGBJE-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H39Cl2F4N5O3S/c1-37(2)45(43,44)41-14-12-39(13-15-41)11-5-4-6-29(42)40-19-23(22-8-10-25(31)26(32)17-22)28(20-40)38(3)18-21-7-9-24(27(33)16-21)30(34,35)36/h7-10,16-17,23,28H,4-6,11-15,18-20H2,1-3H3/t23-,28+/m1/s1.
What are the key properties of 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 696.64 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-oxopentyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 46208253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).