N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride

C29H31ClF6N2O2 — CID 87305278

IUPACN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
SMILESCCN(CC)c1ccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1.Cl
InChIInChI=1S/C29H30F6N2O2.ClH/c1-3-37(4-2)26-12-10-22(11-13-26)27(38)36-17-23(21-8-6-5-7-9-21)19-39-18-20-14-24(28(30,31)32)16-25(15-20)29(33,34)35;/h5-16,23H,3-4,17-19H2,1-2H3,(H,36,38);1H
InChIKeyGVOMNYBZYCNKRA-UHFFFAOYSA-N
MW589.02 g/mol
LogP7.72
Rot. Bonds11

About N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride (PubChem CID 87305278) has the molecular formula C29H31ClF6N2O2 and a molecular weight of 589.02 g/mol. Its IUPAC name is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
PubChem CID87305278
Molecular FormulaC29H31ClF6N2O2
Molecular Weight589.02 g/mol
Exact Mass588.20
IUPAC NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
SMILESCCN(CC)c1ccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1.Cl
InChIInChI=1S/C29H30F6N2O2.ClH/c1-3-37(4-2)26-12-10-22(11-13-26)27(38)36-17-23(21-8-6-5-7-9-21)19-39-18-20-14-24(28(30,31)32)16-25(15-20)29(33,34)35;/h5-16,23H,3-4,17-19H2,1-2H3,(H,36,38);1H
InChIKeyGVOMNYBZYCNKRA-UHFFFAOYSA-N
XLogP7.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 86624059
1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
CID 87304686
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
CID 87304802
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 67196995
1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid
CID 87787011
4-amino-N-[3-[(3,4-dichlorophenyl)methoxy]-2-phenylpropyl]benzamide
CID 67196881
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
CID 87305491
N-(2-phenylbutyl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607000

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride?
The IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride (CID 87305278) is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride.
What is the SMILES notation for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride?
The canonical SMILES for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride is CCN(CC)c1ccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride?
The InChIKey is GVOMNYBZYCNKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O2.ClH/c1-3-37(4-2)26-12-10-22(11-13-26)27(38)36-17-23(21-8-6-5-7-9-21)19-39-18-20-14-24(28(30,31)32)16-25(15-20)29(33,34)35;/h5-16,23H,3-4,17-19H2,1-2H3,(H,36,38);1H.
What are the key properties of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride?
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride has a molecular weight of 589.02 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride is sourced from PubChem (CID 87305278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).