(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine

C24H21F2N3O2 — CID 51933445

IUPAC(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine
SMILESCc1ccc(-c2nc(CN[C@@H](c3ccccc3)c3ccc(OC(F)F)cc3)no2)cc1
InChIInChI=1S/C24H21F2N3O2/c1-16-7-9-19(10-8-16)23-28-21(29-31-23)15-27-22(17-5-3-2-4-6-17)18-11-13-20(14-12-18)30-24(25)26/h2-14,22,24,27H,15H2,1H3/t22-/m0/s1
InChIKeyJYPOJFQSVPHWIA-QFIPXVFZSA-N
MW421.45 g/mol
LogP5.53
Rot. Bonds8

About (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine

(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine (PubChem CID 51933445) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine
PubChem CID51933445
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine
SMILESCc1ccc(-c2nc(CN[C@@H](c3ccccc3)c3ccc(OC(F)F)cc3)no2)cc1
InChIInChI=1S/C24H21F2N3O2/c1-16-7-9-19(10-8-16)23-28-21(29-31-23)15-27-22(17-5-3-2-4-6-17)18-11-13-20(14-12-18)30-24(25)26/h2-14,22,24,27H,15H2,1H3/t22-/m0/s1
InChIKeyJYPOJFQSVPHWIA-QFIPXVFZSA-N
XLogP5.53
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55102222
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83194553
2-cyclopentylidene-N-[[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methyl]propanamide
CID 167984017
N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 55065816
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine
CID 8830518
N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 53049075
(1R)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(4-methylphenyl)-1-phenylmethanamine
CID 8640407
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 53098206
2-[[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135729616
5-phenyl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692252
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine?
The IUPAC name of (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine (CID 51933445) is (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine is Cc1ccc(-c2nc(CN[C@@H](c3ccccc3)c3ccc(OC(F)F)cc3)no2)cc1.
What is the InChIKey of (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine?
The InChIKey is JYPOJFQSVPHWIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-16-7-9-19(10-8-16)23-28-21(29-31-23)15-27-22(17-5-3-2-4-6-17)18-11-13-20(14-12-18)30-24(25)26/h2-14,22,24,27H,15H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine?
(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine has a molecular weight of 421.45 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 51933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).