N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline

C19H19F3N6O — CID 51137937

IUPACN,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCN(C)c1ccc(-c2nnc([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)o2)cc1
InChIInChI=1S/C19H19F3N6O/c1-27(2)14-5-3-12(4-6-14)16-25-26-17(29-16)13-8-10-28(11-13)18-23-9-7-15(24-18)19(20,21)22/h3-7,9,13H,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyVKMXDADQEDGZSH-ZDUSSCGKSA-N
MW404.40 g/mol
LogP3.61
Rot. Bonds4

About N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline

N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 51137937) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID51137937
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC NameN,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCN(C)c1ccc(-c2nnc([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)o2)cc1
InChIInChI=1S/C19H19F3N6O/c1-27(2)14-5-3-12(4-6-14)16-25-26-17(29-16)13-8-10-28(11-13)18-23-9-7-15(24-18)19(20,21)22/h3-7,9,13H,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyVKMXDADQEDGZSH-ZDUSSCGKSA-N
XLogP3.61
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline (CID 51137937) is N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline is CN(C)c1ccc(-c2nnc([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)o2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is VKMXDADQEDGZSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-27(2)14-5-3-12(4-6-14)16-25-26-17(29-16)13-8-10-28(11-13)18-23-9-7-15(24-18)19(20,21)22/h3-7,9,13H,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline?
N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 404.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 51137937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).