N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C20H18Cl2F2N2O6 — CID 155264658

IUPACN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC[C@@H](O)CCNC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H18Cl2F2N2O6/c21-14-3-2-13(8-15(14)22)30-10-18(28)26-9-12(27)5-6-25-19(29)11-1-4-16-17(7-11)32-20(23,24)31-16/h1-4,7-8,12,27H,5-6,9-10H2,(H,25,29)(H,26,28)/t12-/m0/s1
InChIKeyDMCBWDQQGWRFCN-LBPRGKRZSA-N
MW491.27 g/mol
LogP2.99
Rot. Bonds9

About N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 155264658) has the molecular formula C20H18Cl2F2N2O6 and a molecular weight of 491.27 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID155264658
Molecular FormulaC20H18Cl2F2N2O6
Molecular Weight491.27 g/mol
Exact Mass490.05
IUPAC NameN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC[C@@H](O)CCNC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H18Cl2F2N2O6/c21-14-3-2-13(8-15(14)22)30-10-18(28)26-9-12(27)5-6-25-19(29)11-1-4-16-17(7-11)32-20(23,24)31-16/h1-4,7-8,12,27H,5-6,9-10H2,(H,25,29)(H,26,28)/t12-/m0/s1
InChIKeyDMCBWDQQGWRFCN-LBPRGKRZSA-N
XLogP2.99
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.27
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichlorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]butyl]acetamide
CID 155302808
2-(3,4-dichlorophenoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7751375
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(trifluoromethyl)furan-3-carboxamide
CID 155265120
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264893
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 155264683
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 155265110
3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
CID 155264678
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 155264658) is N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC[C@@H](O)CCNC(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is DMCBWDQQGWRFCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18Cl2F2N2O6/c21-14-3-2-13(8-15(14)22)30-10-18(28)26-9-12(27)5-6-25-19(29)11-1-4-16-17(7-11)32-20(23,24)31-16/h1-4,7-8,12,27H,5-6,9-10H2,(H,25,29)(H,26,28)/t12-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 491.27 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxybutyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 155264658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).