(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C19H25F3N4O3+2 — CID 8994151

IUPAC(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1cc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C19H23F3N4O3/c1-13-11-16(24-29-13)12-25-7-9-26(10-8-25)14(2)18(27)23-15-3-5-17(6-4-15)28-19(20,21)22/h3-6,11,14H,7-10,12H2,1-2H3,(H,23,27)/p+2/t14-/m1/s1
InChIKeyAWVVBEDTWPMYRZ-CQSZACIVSA-P
MW414.43 g/mol
LogP0.19
Rot. Bonds6

About (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 8994151) has the molecular formula C19H25F3N4O3+2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID8994151
Molecular FormulaC19H25F3N4O3+2
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1cc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C19H23F3N4O3/c1-13-11-16(24-29-13)12-25-7-9-26(10-8-25)14(2)18(27)23-15-3-5-17(6-4-15)28-19(20,21)22/h3-6,11,14H,7-10,12H2,1-2H3,(H,23,27)/p+2/t14-/m1/s1
InChIKeyAWVVBEDTWPMYRZ-CQSZACIVSA-P
XLogP0.19
TPSA73.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8994056
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 8994340
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8994136
N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993924
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993891
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
2-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366090
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
(2R)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9466791
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 8994151) is (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is Cc1cc(C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)no1.
What is the InChIKey of (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is AWVVBEDTWPMYRZ-CQSZACIVSA-P. The full InChI is InChI=1S/C19H23F3N4O3/c1-13-11-16(24-29-13)12-25-7-9-26(10-8-25)14(2)18(27)23-15-3-5-17(6-4-15)28-19(20,21)22/h3-6,11,14H,7-10,12H2,1-2H3,(H,23,27)/p+2/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 414.43 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 8994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).