N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline

C29H30Cl2N8O — CID 92905522

IUPACN-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(N[C@H](c2cccc(Cl)c2)c2nnnn2[C@H]([C@@H](Oc2ccc(Cl)cc2)n2cncn2)C(C)(C)C)cc1
InChIInChI=1S/C29H30Cl2N8O/c1-19-8-12-23(13-9-19)34-25(20-6-5-7-22(31)16-20)27-35-36-37-39(27)26(29(2,3)4)28(38-18-32-17-33-38)40-24-14-10-21(30)11-15-24/h5-18,25-26,28,34H,1-4H3/t25-,26-,28-/m1/s1
InChIKeyWFCQHNMAYPPNFZ-STROYTFGSA-N
MW577.52 g/mol
LogP6.95
Rot. Bonds9

About N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline

N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline (PubChem CID 92905522) has the molecular formula C29H30Cl2N8O and a molecular weight of 577.52 g/mol. Its IUPAC name is N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline
PubChem CID92905522
Molecular FormulaC29H30Cl2N8O
Molecular Weight577.52 g/mol
Exact Mass576.19
IUPAC NameN-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(N[C@H](c2cccc(Cl)c2)c2nnnn2[C@H]([C@@H](Oc2ccc(Cl)cc2)n2cncn2)C(C)(C)C)cc1
InChIInChI=1S/C29H30Cl2N8O/c1-19-8-12-23(13-9-19)34-25(20-6-5-7-22(31)16-20)27-35-36-37-39(27)26(29(2,3)4)28(38-18-32-17-33-38)40-24-14-10-21(30)11-15-24/h5-18,25-26,28,34H,1-4H3/t25-,26-,28-/m1/s1
InChIKeyWFCQHNMAYPPNFZ-STROYTFGSA-N
XLogP6.95
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline with MolForge

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Related Compounds

[(2S)-2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]butan-2-yl]-dimethylazanium
CID 7154833
4-[2-[1-[(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]propan-2-yl]morpholine
CID 6990754
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
CID 7039536
1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
CID 55019460
N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
CID 28777194
1-(3-chlorophenyl)-1-(4-methylphenoxy)propan-2-amine
CID 55019897
2-(3-chlorophenyl)-2-(4-methylphenoxy)ethanamine
CID 55019896
3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
CID 13116852

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline (CID 92905522) is N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline is Cc1ccc(N[C@H](c2cccc(Cl)c2)c2nnnn2[C@H]([C@@H](Oc2ccc(Cl)cc2)n2cncn2)C(C)(C)C)cc1.
What is the InChIKey of N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline?
The InChIKey is WFCQHNMAYPPNFZ-STROYTFGSA-N. The full InChI is InChI=1S/C29H30Cl2N8O/c1-19-8-12-23(13-9-19)34-25(20-6-5-7-22(31)16-20)27-35-36-37-39(27)26(29(2,3)4)28(38-18-32-17-33-38)40-24-14-10-21(30)11-15-24/h5-18,25-26,28,34H,1-4H3/t25-,26-,28-/m1/s1.
What are the key properties of N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline?
N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline has a molecular weight of 577.52 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[1-[(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(3-chlorophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 92905522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).