1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one

C29H36Cl2F4N4O — CID 46207979

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCN1CCN(CCCCC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C29H36Cl2F4N4O/c1-36-11-13-38(14-12-36)10-4-3-5-28(40)39-18-22(21-7-9-24(30)25(31)16-21)27(19-39)37(2)17-20-6-8-23(26(32)15-20)29(33,34)35/h6-9,15-16,22,27H,3-5,10-14,17-19H2,1-2H3/t22-,27+/m1/s1
InChIKeyWAIQGYUZNMCQGT-AMGIVPHBSA-N
MW603.53 g/mol
LogP6.00
Rot. Bonds9

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one (PubChem CID 46207979) has the molecular formula C29H36Cl2F4N4O and a molecular weight of 603.53 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one
PubChem CID46207979
Molecular FormulaC29H36Cl2F4N4O
Molecular Weight603.53 g/mol
Exact Mass602.22
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCN1CCN(CCCCC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C29H36Cl2F4N4O/c1-36-11-13-38(14-12-36)10-4-3-5-28(40)39-18-22(21-7-9-24(30)25(31)16-21)27(19-39)37(2)17-20-6-8-23(26(32)15-20)29(33,34)35/h6-9,15-16,22,27H,3-5,10-14,17-19H2,1-2H3/t22-,27+/m1/s1
InChIKeyWAIQGYUZNMCQGT-AMGIVPHBSA-N
XLogP6.00
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one (CID 46207979) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one is CN1CCN(CCCCC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one?
The InChIKey is WAIQGYUZNMCQGT-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H36Cl2F4N4O/c1-36-11-13-38(14-12-36)10-4-3-5-28(40)39-18-22(21-7-9-24(30)25(31)16-21)27(19-39)37(2)17-20-6-8-23(26(32)15-20)29(33,34)35/h6-9,15-16,22,27H,3-5,10-14,17-19H2,1-2H3/t22-,27+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one has a molecular weight of 603.53 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 46207979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).