(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide

C29H28N4O4 — CID 42665255

IUPAC(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C3C[C@H]3c3ccccc3)cc2)n1
InChIInChI=1S/C29H28N4O4/c1-18(2)16-35-29-31-27(20-8-13-25-26(14-20)37-17-36-25)33(32-29)22-11-9-21(10-12-22)30-28(34)24-15-23(24)19-6-4-3-5-7-19/h3-14,18,23-24H,15-17H2,1-2H3,(H,30,34)/t23-,24?/m0/s1
InChIKeyLFNRVVROBZMPHX-UXMRNZNESA-N
MW496.57 g/mol
LogP5.44
Rot. Bonds8

About (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide

(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 42665255) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID42665255
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C3C[C@H]3c3ccccc3)cc2)n1
InChIInChI=1S/C29H28N4O4/c1-18(2)16-35-29-31-27(20-8-13-25-26(14-20)37-17-36-25)33(32-29)22-11-9-21(10-12-22)30-28(34)24-15-23(24)19-6-4-3-5-7-19/h3-14,18,23-24H,15-17H2,1-2H3,(H,30,34)/t23-,24?/m0/s1
InChIKeyLFNRVVROBZMPHX-UXMRNZNESA-N
XLogP5.44
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
CID 42778476
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 93113700
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 42778475
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029224
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 42665255) is (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide is CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C3C[C@H]3c3ccccc3)cc2)n1.
What is the InChIKey of (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LFNRVVROBZMPHX-UXMRNZNESA-N. The full InChI is InChI=1S/C29H28N4O4/c1-18(2)16-35-29-31-27(20-8-13-25-26(14-20)37-17-36-25)33(32-29)22-11-9-21(10-12-22)30-28(34)24-15-23(24)19-6-4-3-5-7-19/h3-14,18,23-24H,15-17H2,1-2H3,(H,30,34)/t23-,24?/m0/s1.
What are the key properties of (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 42665255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).