N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H30F6N2O5 — CID 87719518

IUPACN-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CNC(=O)C1CCC(NC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29F3N2O3.C2HF3O2/c1-3-33-22-13-10-19(16-4-6-17(7-5-16)23(31)25(26,27)28)14-20(22)15-30-24(32)18-8-11-21(29-2)12-9-18;3-2(4,5)1(6)7/h4-7,10,13-14,18,21,29H,3,8-9,11-12,15H2,1-2H3,(H,30,32);(H,6,7)
InChIKeyCLDNZMGCTVPPPF-UHFFFAOYSA-N
MW576.53 g/mol
LogP5.53
Rot. Bonds8

About N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87719518) has the molecular formula C27H30F6N2O5 and a molecular weight of 576.53 g/mol. Its IUPAC name is N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87719518
Molecular FormulaC27H30F6N2O5
Molecular Weight576.53 g/mol
Exact Mass576.21
IUPAC NameN-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CNC(=O)C1CCC(NC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29F3N2O3.C2HF3O2/c1-3-33-22-13-10-19(16-4-6-17(7-5-16)23(31)25(26,27)28)14-20(22)15-30-24(32)18-8-11-21(29-2)12-9-18;3-2(4,5)1(6)7/h4-7,10,13-14,18,21,29H,3,8-9,11-12,15H2,1-2H3,(H,30,32);(H,6,7)
InChIKeyCLDNZMGCTVPPPF-UHFFFAOYSA-N
XLogP5.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 87719605
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165743
N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87719285
1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165235
N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165420
N-[[5-(3-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69166880
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166607
4-N-[(2-ethoxy-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69165248
N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
CID 69186915
N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69165871
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165750

Frequently Asked Questions

What is the IUPAC name of N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87719518) is N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CNC(=O)C1CCC(NC)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CLDNZMGCTVPPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3.C2HF3O2/c1-3-33-22-13-10-19(16-4-6-17(7-5-16)23(31)25(26,27)28)14-20(22)15-30-24(32)18-8-11-21(29-2)12-9-18;3-2(4,5)1(6)7/h4-7,10,13-14,18,21,29H,3,8-9,11-12,15H2,1-2H3,(H,30,32);(H,6,7).
What are the key properties of N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87719518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).