4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline

C18H16F3N3O — CID 41036756

IUPAC4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O/c1-11-8-9-14(10-15(11)18(19,20)21)22-12(2)16-23-24-17(25-16)13-6-4-3-5-7-13/h3-10,12,22H,1-2H3/t12-/m0/s1
InChIKeyHZDWCQWHUIQEGB-LBPRGKRZSA-N
MW347.34 g/mol
LogP5.24
Rot. Bonds4

About 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline

4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 41036756) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID41036756
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O/c1-11-8-9-14(10-15(11)18(19,20)21)22-12(2)16-23-24-17(25-16)13-6-4-3-5-7-13/h3-10,12,22H,1-2H3/t12-/m0/s1
InChIKeyHZDWCQWHUIQEGB-LBPRGKRZSA-N
XLogP5.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070639
4-methyl-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070640
N-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 32509192
N-[3-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]phenyl]methanesulfonamide
CID 37329728
N-methyl-N-[4-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylamino]phenyl]acetamide
CID 71936171
N-[2-methoxy-5-[[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]phenyl]methanesulfonamide
CID 37329403
4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 99583468
4-(2-methoxyphenoxy)-N-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 134032596
6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
CID 32968497
6-[[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 34308649
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline (CID 41036756) is 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline is Cc1ccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is HZDWCQWHUIQEGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-11-8-9-14(10-15(11)18(19,20)21)22-12(2)16-23-24-17(25-16)13-6-4-3-5-7-13/h3-10,12,22H,1-2H3/t12-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline?
4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 347.34 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 41036756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).