4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide

C29H31FN2O — CID 58054855

IUPAC4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCCC3)ccc2C1
InChIInChI=1S/C29H31FN2O/c1-31(29(33)24-8-6-22(7-9-24)23-10-13-27(30)14-11-23)28-15-12-25-18-21(4-5-26(25)19-28)20-32-16-2-3-17-32/h4-11,13-14,18,28H,2-3,12,15-17,19-20H2,1H3/t28-/m0/s1
InChIKeyAOMZOWLALSRHSM-NDEPHWFRSA-N
MW442.58 g/mol
LogP5.72
Rot. Bonds5

About 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide

4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide (PubChem CID 58054855) has the molecular formula C29H31FN2O and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
PubChem CID58054855
Molecular FormulaC29H31FN2O
Molecular Weight442.58 g/mol
Exact Mass442.24
IUPAC Name4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCCC3)ccc2C1
InChIInChI=1S/C29H31FN2O/c1-31(29(33)24-8-6-22(7-9-24)23-10-13-27(30)14-11-23)28-15-12-25-18-21(4-5-26(25)19-28)20-32-16-2-3-17-32/h4-11,13-14,18,28H,2-3,12,15-17,19-20H2,1H3/t28-/m0/s1
InChIKeyAOMZOWLALSRHSM-NDEPHWFRSA-N
XLogP5.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethoxy)-N-methyl-N-[6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 76680730
N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
CID 11476595
4-(cyclopropylmethoxy)-N-methyl-N-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]benzamide
CID 58062389
N-cyclopentyl-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 46772901
N-[5-(azepan-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 76682532
4-(4-fluorophenyl)-N-[6-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 11751130
4-(4-fluorophenyl)-N-[6-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 140520091
(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 66663494
6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 66663495
N-[1-(aminomethyl)-6-(cyclohexylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)-N-methylbenzamide
CID 91479000
formic acid;N-methyl-4-(piperidin-1-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 154911735
6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 66663465

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide (CID 58054855) is 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide is CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCCC3)ccc2C1.
What is the InChIKey of 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
The InChIKey is AOMZOWLALSRHSM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31FN2O/c1-31(29(33)24-8-6-22(7-9-24)23-10-13-27(30)14-11-23)28-15-12-25-18-21(4-5-26(25)19-28)20-32-16-2-3-17-32/h4-11,13-14,18,28H,2-3,12,15-17,19-20H2,1H3/t28-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide has a molecular weight of 442.58 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-methyl-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide is sourced from PubChem (CID 58054855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).