N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

C55H65F6N5O4 — CID 145323576

IUPACN-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESC/C=C(/c1ccccc1C(F)(F)F)c1c(C)cccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CCCCNC(=O)C1(NCc2ccc(OCc3cccc(OC)c3)cc2)CCNCC1
InChIInChI=1S/C30H30F6N2O.C25H35N3O3/c1-3-25(26-9-4-5-10-27(26)29(31,32)33)28-21(2)7-6-8-23(28)20-38-17-15-37(16-18-38)19-22-11-13-24(14-12-22)39-30(34,35)36;1-3-4-14-27-24(29)25(12-15-26-16-13-25)28-18-20-8-10-22(11-9-20)31-19-21-6-5-7-23(17-21)30-2/h3-14H,15-20H2,1-2H3;5-11,17,26,28H,3-4,12-16,18-19H2,1-2H3,(H,27,29)/b25-3-;
InChIKeyLNBULYADCYTIJV-LZVAWBOYSA-N
MW974.14 g/mol
LogP11.08
Rot. Bonds18

About N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 145323576) has the molecular formula C55H65F6N5O4 and a molecular weight of 974.14 g/mol. Its IUPAC name is N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound NameN-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID145323576
Molecular FormulaC55H65F6N5O4
Molecular Weight974.14 g/mol
Exact Mass973.49
IUPAC NameN-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESC/C=C(/c1ccccc1C(F)(F)F)c1c(C)cccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CCCCNC(=O)C1(NCc2ccc(OCc3cccc(OC)c3)cc2)CCNCC1
InChIInChI=1S/C30H30F6N2O.C25H35N3O3/c1-3-25(26-9-4-5-10-27(26)29(31,32)33)28-21(2)7-6-8-23(28)20-38-17-15-37(16-18-38)19-22-11-13-24(14-12-22)39-30(34,35)36;1-3-4-14-27-24(29)25(12-15-26-16-13-25)28-18-20-8-10-22(11-9-20)31-19-21-6-5-7-23(17-21)30-2/h3-14H,15-20H2,1-2H3;5-11,17,26,28H,3-4,12-16,18-19H2,1-2H3,(H,27,29)/b25-3-;
InChIKeyLNBULYADCYTIJV-LZVAWBOYSA-N
XLogP11.08
TPSA87.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.14
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 145323577
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
CID 122471426
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide
CID 129185894
4-amino-N-[3-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 129186170
N-(3-methoxyphenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35159364
2-(3-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 61078244
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361887
1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
CID 145323421
2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119390993

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 145323576) is N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is C/C=C(/c1ccccc1C(F)(F)F)c1c(C)cccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CCCCNC(=O)C1(NCc2ccc(OCc3cccc(OC)c3)cc2)CCNCC1.
What is the InChIKey of N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is LNBULYADCYTIJV-LZVAWBOYSA-N. The full InChI is InChI=1S/C30H30F6N2O.C25H35N3O3/c1-3-25(26-9-4-5-10-27(26)29(31,32)33)28-21(2)7-6-8-23(28)20-38-17-15-37(16-18-38)19-22-11-13-24(14-12-22)39-30(34,35)36;1-3-4-14-27-24(29)25(12-15-26-16-13-25)28-18-20-8-10-22(11-9-20)31-19-21-6-5-7-23(17-21)30-2/h3-14H,15-20H2,1-2H3;5-11,17,26,28H,3-4,12-16,18-19H2,1-2H3,(H,27,29)/b25-3-;.
What are the key properties of N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine?
N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 974.14 g/mol, XLogP of 11.08, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[4-[(3-methoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide;1-[[3-methyl-2-[(Z)-1-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 145323576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).