benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene

C40H45F3N2O4 — CID 143660144

IUPACbenzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene
SMILESC=O.CCOC(=O)[C@@H]1CC[C@@H](C(=O)N2CCN(C)CC2)c2ccccc21.Cc1ccccc1-c1ccc(C(F)(F)F)cc1.c1ccccc1
InChIInChI=1S/C19H26N2O3.C14H11F3.C6H6.CH2O/c1-3-24-19(23)17-9-8-16(14-6-4-5-7-15(14)17)18(22)21-12-10-20(2)11-13-21;1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15,16)17;1-2-4-6-5-3-1;1-2/h4-7,16-17H,3,8-13H2,1-2H3;2-9H,1H3;1-6H;1H2/t16-,17-;;;/m1.../s1
InChIKeyJMCSUYGORGBBQF-LRLNRCLTSA-N
MW674.80 g/mol
LogP8.17
Rot. Bonds4

About benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene

benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 143660144) has the molecular formula C40H45F3N2O4 and a molecular weight of 674.80 g/mol. Its IUPAC name is benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Namebenzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID143660144
Molecular FormulaC40H45F3N2O4
Molecular Weight674.80 g/mol
Exact Mass674.33
IUPAC Namebenzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene
SMILESC=O.CCOC(=O)[C@@H]1CC[C@@H](C(=O)N2CCN(C)CC2)c2ccccc21.Cc1ccccc1-c1ccc(C(F)(F)F)cc1.c1ccccc1
InChIInChI=1S/C19H26N2O3.C14H11F3.C6H6.CH2O/c1-3-24-19(23)17-9-8-16(14-6-4-5-7-15(14)17)18(22)21-12-10-20(2)11-13-21;1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15,16)17;1-2-4-6-5-3-1;1-2/h4-7,16-17H,3,8-13H2,1-2H3;2-9H,1H3;1-6H;1H2/t16-,17-;;;/m1.../s1
InChIKeyJMCSUYGORGBBQF-LRLNRCLTSA-N
XLogP8.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene with MolForge

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Related Compounds

2-[5-(1-Benzhydryl-piperidin-3-yl)-4'-trifluoromethyl-biphenyl-3-yl]-4-methyl-pentanoic acid ethyl ester
CID 57665992
4-Methyl-2-[5-(1-naphthalen-2-ylmethyl-piperidin-3-yl)-4'-trifluoromethyl-biphenyl-3-yl]-pentanoic acid ethyl ester
CID 57666012
ethyl (1S,4S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025257
ethyl (1S,4R)-4-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025383
ethyl (1S,4R)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150760
ethyl (1S,4S)-4-[methyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150762
ethyl (1S,4R)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150764
ethyl (1S,4S)-4-[methyl-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]carbamoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 59150768
ethyl (1S)-1-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 68040376
Ethyl 2-[3-[4-(fluoromethyl)phenyl]-5-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]phenyl]-4-methylpentanoate
CID 68196181
Ethyl 4-methyl-2-[3-[1-(3-methylbutyl)piperidin-3-yl]-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate
CID 68434018
Ethyl 4-methyl-2-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate
CID 68440949

Frequently Asked Questions

What is the IUPAC name of benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene (CID 143660144) is benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene is C=O.CCOC(=O)[C@@H]1CC[C@@H](C(=O)N2CCN(C)CC2)c2ccccc21.Cc1ccccc1-c1ccc(C(F)(F)F)cc1.c1ccccc1.
What is the InChIKey of benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is JMCSUYGORGBBQF-LRLNRCLTSA-N. The full InChI is InChI=1S/C19H26N2O3.C14H11F3.C6H6.CH2O/c1-3-24-19(23)17-9-8-16(14-6-4-5-7-15(14)17)18(22)21-12-10-20(2)11-13-21;1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15,16)17;1-2-4-6-5-3-1;1-2/h4-7,16-17H,3,8-13H2,1-2H3;2-9H,1H3;1-6H;1H2/t16-,17-;;;/m1.../s1.
What are the key properties of benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 674.80 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl (1R,4R)-4-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate;formaldehyde;1-methyl-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 143660144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).