(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide

C29H31FN2O5 — CID 92994498

IUPAC(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)Oc2cccc(F)c2)cc1
InChIInChI=1S/C29H31FN2O5/c1-20-7-10-23(11-8-20)31-29(33)28(37-24-5-2-4-22(30)15-24)18-32(17-25-6-3-13-34-25)16-21-9-12-26-27(14-21)36-19-35-26/h2,4-5,7-12,14-15,25,28H,3,6,13,16-19H2,1H3,(H,31,33)/t25-,28-/m0/s1
InChIKeySRGHKSNBCVFOHT-LSYYVWMOSA-N
MW506.57 g/mol
LogP4.93
Rot. Bonds10

About (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide (PubChem CID 92994498) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
PubChem CID92994498
Molecular FormulaC29H31FN2O5
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)Oc2cccc(F)c2)cc1
InChIInChI=1S/C29H31FN2O5/c1-20-7-10-23(11-8-20)31-29(33)28(37-24-5-2-4-22(30)15-24)18-32(17-25-6-3-13-34-25)16-21-9-12-26-27(14-21)36-19-35-26/h2,4-5,7-12,14-15,25,28H,3,6,13,16-19H2,1H3,(H,31,33)/t25-,28-/m0/s1
InChIKeySRGHKSNBCVFOHT-LSYYVWMOSA-N
XLogP4.93
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 129426984
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 92994496
3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 42865141
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 92994500
3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide
CID 42865111
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92994481
2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide
CID 42865168
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 78899688
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26343572
3-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N,N-dimethylbenzamide
CID 49435339
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide (CID 92994498) is (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)Oc2cccc(F)c2)cc1.
What is the InChIKey of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?
The InChIKey is SRGHKSNBCVFOHT-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-20-7-10-23(11-8-20)31-29(33)28(37-24-5-2-4-22(30)15-24)18-32(17-25-6-3-13-34-25)16-21-9-12-26-27(14-21)36-19-35-26/h2,4-5,7-12,14-15,25,28H,3,6,13,16-19H2,1H3,(H,31,33)/t25-,28-/m0/s1.
What are the key properties of (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide?
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide has a molecular weight of 506.57 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 92994498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).