(2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide

C29H29FN2O5 — CID 143979015

IUPAC(2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)CCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29FN2O5/c30-21-7-11-23(12-8-21)37-24-13-9-22(10-14-24)31-29(34)25-4-2-16-32(25)28(33)5-1-3-20-6-15-26-27(19-20)36-18-17-35-26/h6-15,19,25H,1-5,16-18H2,(H,31,34)/t25-/m0/s1
InChIKeyBMLIJTHSZSHAJE-VWLOTQADSA-N
MW504.56 g/mol
LogP5.34
Rot. Bonds8

About (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 143979015) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
PubChem CID143979015
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name(2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)CCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29FN2O5/c30-21-7-11-23(12-8-21)37-24-13-9-22(10-14-24)31-29(34)25-4-2-16-32(25)28(33)5-1-3-20-6-15-26-27(19-20)36-18-17-35-26/h6-15,19,25H,1-5,16-18H2,(H,31,34)/t25-/m0/s1
InChIKeyBMLIJTHSZSHAJE-VWLOTQADSA-N
XLogP5.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[5-(4-fluorophenyl)pentanoyl]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 110304952
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-[4-(4-methylphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110304947
1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55796058
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642225
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40619457
(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
(2R)-2-N-(4-fluorophenyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468879

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide (CID 143979015) is (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)CCCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BMLIJTHSZSHAJE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29FN2O5/c30-21-7-11-23(12-8-21)37-24-13-9-22(10-14-24)31-29(34)25-4-2-16-32(25)28(33)5-1-3-20-6-15-26-27(19-20)36-18-17-35-26/h6-15,19,25H,1-5,16-18H2,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143979015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).