tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate

C28H31F7N2O3 — CID 16757297

IUPACtert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H31F7N2O3/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)36(5)24(38)22-10-11-37(25(39)40-26(2,3)4)15-23(22)17-6-8-21(29)9-7-17/h6-9,12-14,16,22-23H,10-11,15H2,1-5H3/t16-,22-,23-/m1/s1
InChIKeyWACJACCAHZSTPA-ZGNKEGEESA-N
MW576.55 g/mol
LogP7.42
Rot. Bonds4

About tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 16757297) has the molecular formula C28H31F7N2O3 and a molecular weight of 576.55 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID16757297
Molecular FormulaC28H31F7N2O3
Molecular Weight576.55 g/mol
Exact Mass576.22
IUPAC Nametert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H31F7N2O3/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)36(5)24(38)22-10-11-37(25(39)40-26(2,3)4)15-23(22)17-6-8-21(29)9-7-17/h6-9,12-14,16,22-23H,10-11,15H2,1-5H3/t16-,22-,23-/m1/s1
InChIKeyWACJACCAHZSTPA-ZGNKEGEESA-N
XLogP7.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87763574
1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620656
(3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 11713943
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide
CID 140531352
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87665157
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate (CID 16757297) is tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate is C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is WACJACCAHZSTPA-ZGNKEGEESA-N. The full InChI is InChI=1S/C28H31F7N2O3/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)36(5)24(38)22-10-11-37(25(39)40-26(2,3)4)15-23(22)17-6-8-21(29)9-7-17/h6-9,12-14,16,22-23H,10-11,15H2,1-5H3/t16-,22-,23-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 576.55 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 16757297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).