N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide

C30H30F6N2O2 — CID 86624059

IUPACN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C30H30F6N2O2/c31-29(32,33)26-14-22(15-27(16-26)30(34,35)36)19-40-20-25(23-6-2-1-3-7-23)17-37-28(39)24-10-8-21(9-11-24)18-38-12-4-5-13-38/h1-3,6-11,14-16,25H,4-5,12-13,17-20H2,(H,37,39)
InChIKeyWKMGODFSQACDPN-UHFFFAOYSA-N
MW564.57 g/mol
LogP7.05
Rot. Bonds10

About N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 86624059) has the molecular formula C30H30F6N2O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID86624059
Molecular FormulaC30H30F6N2O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C30H30F6N2O2/c31-29(32,33)26-14-22(15-27(16-26)30(34,35)36)19-40-20-25(23-6-2-1-3-7-23)17-37-28(39)24-10-8-21(9-11-24)18-38-12-4-5-13-38/h1-3,6-11,14-16,25H,4-5,12-13,17-20H2,(H,37,39)
InChIKeyWKMGODFSQACDPN-UHFFFAOYSA-N
XLogP7.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(diethylamino)benzamide;hydrochloride
CID 87305278
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
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
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
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
CID 42168373
2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
CID 10141196
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
4-(piperidin-1-ylmethyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 41453944

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 86624059) is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide is O=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is WKMGODFSQACDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O2/c31-29(32,33)26-14-22(15-27(16-26)30(34,35)36)19-40-20-25(23-6-2-1-3-7-23)17-37-28(39)24-10-8-21(9-11-24)18-38-12-4-5-13-38/h1-3,6-11,14-16,25H,4-5,12-13,17-20H2,(H,37,39).
What are the key properties of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 564.57 g/mol, XLogP of 7.05, 10 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-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 86624059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).