methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate

C19H26F3N3O3 — CID 40576416

IUPACmethyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)OC
InChIInChI=1S/C19H26F3N3O3/c1-4-13(2)16(17(26)28-3)23-18(27)25-10-8-24(9-11-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,23,27)/t13-,16-/m0/s1
InChIKeyVUTFXTWCTVQKDO-BBRMVZONSA-N
MW401.43 g/mol
LogP3.12
Rot. Bonds5

About methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate (PubChem CID 40576416) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
PubChem CID40576416
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)OC
InChIInChI=1S/C19H26F3N3O3/c1-4-13(2)16(17(26)28-3)23-18(27)25-10-8-24(9-11-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,23,27)/t13-,16-/m0/s1
InChIKeyVUTFXTWCTVQKDO-BBRMVZONSA-N
XLogP3.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate (CID 40576416) is methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
The InChIKey is VUTFXTWCTVQKDO-BBRMVZONSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-4-13(2)16(17(26)28-3)23-18(27)25-10-8-24(9-11-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,23,27)/t13-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate has a molecular weight of 401.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate is sourced from PubChem (CID 40576416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).