[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone

C29H37Cl2F4N5O — CID 46208621

IUPAC[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
SMILESCN(C)CCCN1CCN(C(=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/C29H37Cl2F4N5O/c1-36(2)9-4-10-38-11-13-39(14-12-38)28(41)40-18-22(21-6-8-24(30)25(31)16-21)27(19-40)37(3)17-20-5-7-23(26(32)15-20)29(33,34)35/h5-8,15-16,22,27H,4,9-14,17-19H2,1-3H3/t22-,27+/m1/s1
InChIKeyLBNAZKMZDYTNPA-AMGIVPHBSA-N
MW618.55 g/mol
LogP5.74
Rot. Bonds8

About [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (PubChem CID 46208621) has the molecular formula C29H37Cl2F4N5O and a molecular weight of 618.55 g/mol. Its IUPAC name is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
PubChem CID46208621
Molecular FormulaC29H37Cl2F4N5O
Molecular Weight618.55 g/mol
Exact Mass617.23
IUPAC Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
SMILESCN(C)CCCN1CCN(C(=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/C29H37Cl2F4N5O/c1-36(2)9-4-10-38-11-13-39(14-12-38)28(41)40-18-22(21-6-8-24(30)25(31)16-21)27(19-40)37(3)17-20-5-7-23(26(32)15-20)29(33,34)35/h5-8,15-16,22,27H,4,9-14,17-19H2,1-3H3/t22-,27+/m1/s1
InChIKeyLBNAZKMZDYTNPA-AMGIVPHBSA-N
XLogP5.74
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (CID 46208621) is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is CN(C)CCCN1CCN(C(=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 [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
The InChIKey is LBNAZKMZDYTNPA-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H37Cl2F4N5O/c1-36(2)9-4-10-38-11-13-39(14-12-38)28(41)40-18-22(21-6-8-24(30)25(31)16-21)27(19-40)37(3)17-20-5-7-23(26(32)15-20)29(33,34)35/h5-8,15-16,22,27H,4,9-14,17-19H2,1-3H3/t22-,27+/m1/s1.
What are the key properties of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone has a molecular weight of 618.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46208621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).