tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate

C25H29F4N3O3 — CID 167512487

IUPACtert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
SMILESCc1ccccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F4N3O3/c1-15-7-5-6-8-20(15)31-21-9-10-32(23(34)35-24(2,3)4)14-19(21)22(33)30-18-12-16(25(27,28)29)11-17(26)13-18/h5-8,11-13,19,21,31H,9-10,14H2,1-4H3,(H,30,33)/t19-,21+/m1/s1
InChIKeyADLUAMASAHICPR-CTNGQTDRSA-N
MW495.52 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate (PubChem CID 167512487) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
PubChem CID167512487
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC Nametert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
SMILESCc1ccccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F4N3O3/c1-15-7-5-6-8-20(15)31-21-9-10-32(23(34)35-24(2,3)4)14-19(21)22(33)30-18-12-16(25(27,28)29)11-17(26)13-18/h5-8,11-13,19,21,31H,9-10,14H2,1-4H3,(H,30,33)/t19-,21+/m1/s1
InChIKeyADLUAMASAHICPR-CTNGQTDRSA-N
XLogP5.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
CID 167512017
(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide
CID 176510065
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 118134331
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 69063838
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate (CID 167512487) is tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate is Cc1ccccc1N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate?
The InChIKey is ADLUAMASAHICPR-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H29F4N3O3/c1-15-7-5-6-8-20(15)31-21-9-10-32(23(34)35-24(2,3)4)14-19(21)22(33)30-18-12-16(25(27,28)29)11-17(26)13-18/h5-8,11-13,19,21,31H,9-10,14H2,1-4H3,(H,30,33)/t19-,21+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 167512487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).