N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine

C40H47ClF6N4O2 — CID 174261132

IUPACN-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine
SMILESC=C(CCNCC(C)(C)OCC(C)(N)OC)Cc1c(-c2cc(C(F)(F)F)nn2C)ccc(CCc2ccc(C)cc2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C40H47ClF6N4O2/c1-25-8-10-27(11-9-25)12-13-28-14-16-30(34-22-35(40(45,46)47)50-51(34)6)31(36(28)29-15-17-33(41)32(21-29)39(42,43)44)20-26(2)18-19-49-23-37(3,4)53-24-38(5,48)52-7/h8-11,14-17,21-22,49H,2,12-13,18-20,23-24,48H2,1,3-7H3
InChIKeyPUNHVXYPKRNESK-UHFFFAOYSA-N
MW765.28 g/mol
LogP9.73
Rot. Bonds16

About N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine

N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine (PubChem CID 174261132) has the molecular formula C40H47ClF6N4O2 and a molecular weight of 765.28 g/mol. Its IUPAC name is N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine
PubChem CID174261132
Molecular FormulaC40H47ClF6N4O2
Molecular Weight765.28 g/mol
Exact Mass764.33
IUPAC NameN-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine
SMILESC=C(CCNCC(C)(C)OCC(C)(N)OC)Cc1c(-c2cc(C(F)(F)F)nn2C)ccc(CCc2ccc(C)cc2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C40H47ClF6N4O2/c1-25-8-10-27(11-9-25)12-13-28-14-16-30(34-22-35(40(45,46)47)50-51(34)6)31(36(28)29-15-17-33(41)32(21-29)39(42,43)44)20-26(2)18-19-49-23-37(3,4)53-24-38(5,48)52-7/h8-11,14-17,21-22,49H,2,12-13,18-20,23-24,48H2,1,3-7H3
InChIKeyPUNHVXYPKRNESK-UHFFFAOYSA-N
XLogP9.73
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.28
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methoxyethoxy)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 155402428
5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
CID 174311049
3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 170759699
[3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 170766039
4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170759618
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
3-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]prop-1-en-2-ol
CID 89024193
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone
CID 129219138
4-[2-[2-[2-[5-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155398862
8-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 174313520
1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437022

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine?
The IUPAC name of N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine (CID 174261132) is N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine.
What is the SMILES notation for N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine?
The canonical SMILES for N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine is C=C(CCNCC(C)(C)OCC(C)(N)OC)Cc1c(-c2cc(C(F)(F)F)nn2C)ccc(CCc2ccc(C)cc2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine?
The InChIKey is PUNHVXYPKRNESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF6N4O2/c1-25-8-10-27(11-9-25)12-13-28-14-16-30(34-22-35(40(45,46)47)50-51(34)6)31(36(28)29-15-17-33(41)32(21-29)39(42,43)44)20-26(2)18-19-49-23-37(3,4)53-24-38(5,48)52-7/h8-11,14-17,21-22,49H,2,12-13,18-20,23-24,48H2,1,3-7H3.
What are the key properties of N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine?
N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine has a molecular weight of 765.28 g/mol, XLogP of 9.73, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine is sourced from PubChem (CID 174261132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).