4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide

C36H39Cl2F3N6O3 — CID 129186198

IUPAC4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(C(=O)N4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CCNCC1
InChIInChI=1S/C36H39Cl2F3N6O3/c37-30-4-1-5-31(38)29(30)23-45-17-19-46(20-18-45)33(48)24-6-11-28-25(3-2-14-44-34(49)35(42)12-15-43-16-13-35)22-47(32(28)21-24)26-7-9-27(10-8-26)50-36(39,40)41/h1,4-11,21-22,43H,2-3,12-20,23,42H2,(H,44,49)
InChIKeyWEFPXBDGNMTHQG-UHFFFAOYSA-N
MW731.65 g/mol
LogP5.92
Rot. Bonds10

About 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186198) has the molecular formula C36H39Cl2F3N6O3 and a molecular weight of 731.65 g/mol. Its IUPAC name is 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
PubChem CID129186198
Molecular FormulaC36H39Cl2F3N6O3
Molecular Weight731.65 g/mol
Exact Mass730.24
IUPAC Name4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(C(=O)N4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CCNCC1
InChIInChI=1S/C36H39Cl2F3N6O3/c37-30-4-1-5-31(38)29(30)23-45-17-19-46(20-18-45)33(48)24-6-11-28-25(3-2-14-44-34(49)35(42)12-15-43-16-13-35)22-47(32(28)21-24)26-7-9-27(10-8-26)50-36(39,40)41/h1,4-11,21-22,43H,2-3,12-20,23,42H2,(H,44,49)
InChIKeyWEFPXBDGNMTHQG-UHFFFAOYSA-N
XLogP5.92
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.65
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Indomethacin-amide derivative, 19
CID 42618095
N-(3,5-dichloro-4-pyridinyl)-1-[(3-methoxyphenyl)methyl]-3-methylindole-6-carboxamide
CID 44298444
Pan-RAS-IN-1
CID 102004330
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
CID 162663880
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
CID 162674684
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]pyridine-2-carboxamide
CID 171344033
2-[1-(4-chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5147163
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697022
1-(2,4-dichlorophenyl)-N-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 178292501
2-{6-Chloro-3-[4-(2-trifluoromethoxy-phenyl)-piperidine-1-carbonyl]-indol-1-yl}-N-methyl-acetamide
CID 16062830
1-(2,6-Dichlorobenzoyl)-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-5-trifluoromethoxyindole
CID 23288139
N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide
CID 58968351

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide (CID 129186198) is 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(C(=O)N4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
The InChIKey is WEFPXBDGNMTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2F3N6O3/c37-30-4-1-5-31(38)29(30)23-45-17-19-46(20-18-45)33(48)24-6-11-28-25(3-2-14-44-34(49)35(42)12-15-43-16-13-35)22-47(32(28)21-24)26-7-9-27(10-8-26)50-36(39,40)41/h1,4-11,21-22,43H,2-3,12-20,23,42H2,(H,44,49).
What are the key properties of 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide has a molecular weight of 731.65 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[6-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).