N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide

C29H34F2N2O3 — CID 142677185

IUPACN-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=C/c1ccccc1)CN(C[C@@H]1CCCN1C1CCCCC1)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H34F2N2O3/c1-21(17-22-9-4-2-5-10-22)19-32(20-25-13-8-16-33(25)24-11-6-3-7-12-24)28(34)23-14-15-26-27(18-23)36-29(30,31)35-26/h2,4-5,9-10,14-15,17-18,24-25H,3,6-8,11-13,16,19-20H2,1H3/b21-17-/t25-/m0/s1
InChIKeyYXTBXYDTJSCGJY-UWXJSXIPSA-N
MW496.60 g/mol
LogP6.35
Rot. Bonds7

About N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide

N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 142677185) has the molecular formula C29H34F2N2O3 and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
PubChem CID142677185
Molecular FormulaC29H34F2N2O3
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC NameN-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=C/c1ccccc1)CN(C[C@@H]1CCCN1C1CCCCC1)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H34F2N2O3/c1-21(17-22-9-4-2-5-10-22)19-32(20-25-13-8-16-33(25)24-11-6-3-7-12-24)28(34)23-14-15-26-27(18-23)36-29(30,31)35-26/h2,4-5,9-10,14-15,17-18,24-25H,3,6-8,11-13,16,19-20H2,1H3/b21-17-/t25-/m0/s1
InChIKeyYXTBXYDTJSCGJY-UWXJSXIPSA-N
XLogP6.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide (CID 142677185) is N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide is C/C(=C/c1ccccc1)CN(C[C@@H]1CCCN1C1CCCCC1)C(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YXTBXYDTJSCGJY-UWXJSXIPSA-N. The full InChI is InChI=1S/C29H34F2N2O3/c1-21(17-22-9-4-2-5-10-22)19-32(20-25-13-8-16-33(25)24-11-6-3-7-12-24)28(34)23-14-15-26-27(18-23)36-29(30,31)35-26/h2,4-5,9-10,14-15,17-18,24-25H,3,6-8,11-13,16,19-20H2,1H3/b21-17-/t25-/m0/s1.
What are the key properties of N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide?
N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-cyclohexylpyrrolidin-2-yl]methyl]-2,2-difluoro-N-[(Z)-2-methyl-3-phenylprop-2-enyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 142677185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).