[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 75148666

IUPAC[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)N2CC(c3ccc(Cl)c(Cl)c3)C(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
InChIKeyLBNAZKMZDYTNPA-UHFFFAOYSA-N
MW618.55 g/mol
LogP5.74
Rot. Bonds8

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

[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 75148666) has the molecular formula C29H37Cl2F4N5O and a molecular weight of 618.55 g/mol. Its IUPAC name is [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[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
PubChem CID75148666
Molecular FormulaC29H37Cl2F4N5O
Molecular Weight618.55 g/mol
Exact Mass617.23
IUPAC Name[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)N2CC(c3ccc(Cl)c(Cl)c3)C(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
InChIKeyLBNAZKMZDYTNPA-UHFFFAOYSA-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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Related Compounds

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 46208622
2-[(3,4-dichlorophenyl)methyl-methylamino]-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448732
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207606
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N-methylpiperazine-1-carboxamide
CID 9871115
(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 10112215
1-[(3,5-Dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]imidazolidin-2-one
CID 11517729
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]imidazolidin-2-one
CID 15391259
4-(3,4-Dichlorophenyl)-4-[2-[4-phenyl-1-azoniabicyclo[2.2.2]oct-1-yl]ethyl]-3-methyl-1-[3,5-bis(trifluoromethyl)benzyl]imidazolidin-2-one chloride
CID 19591399
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one
CID 19591400
4-(3,4-Dichlorophenyl)-3-methyl-4-[2-(4-phenylpiperid-1-yl)ethyl]-1-[3,5-bis(trifluoromethyl)benzyl]-imidazolidin-2-one hydrochloride
CID 21200525
1-Benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23030116
1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-[(3,4-difluorophenyl)methyl]urea
CID 23567386

Frequently Asked Questions

What is the IUPAC name of [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 [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone (CID 75148666) is [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 [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 [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)N2CC(c3ccc(Cl)c(Cl)c3)C(N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone?
[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 [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 75148666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).