tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C28H31F7N2O3 — CID 58990691

IUPACtert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N2O3/c1-16-10-20(29)6-7-21(16)22-15-37(25(39)40-26(2,3)4)9-8-23(22)36(5)24(38)13-17-11-18(27(30,31)32)14-19(12-17)28(33,34)35/h6-7,10-12,14,22-23H,8-9,13,15H2,1-5H3/t22-,23+/m1/s1
InChIKeyTXOFVOXVCIZZOO-PKTZIBPZSA-N
MW576.55 g/mol
LogP6.97
Rot. Bonds4

About tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 58990691) has the molecular formula C28H31F7N2O3 and a molecular weight of 576.55 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID58990691
Molecular FormulaC28H31F7N2O3
Molecular Weight576.55 g/mol
Exact Mass576.22
IUPAC Nametert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N2O3/c1-16-10-20(29)6-7-21(16)22-15-37(25(39)40-26(2,3)4)9-8-23(22)36(5)24(38)13-17-11-18(27(30,31)32)14-19(12-17)28(33,34)35/h6-7,10-12,14,22-23H,8-9,13,15H2,1-5H3/t22-,23+/m1/s1
InChIKeyTXOFVOXVCIZZOO-PKTZIBPZSA-N
XLogP6.97
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 ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 91010527
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11678975
2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 87763582
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 87317809
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 87318112
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide
CID 87762052
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 87836448
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 11685903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 58990691) is tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is TXOFVOXVCIZZOO-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H31F7N2O3/c1-16-10-20(29)6-7-21(16)22-15-37(25(39)40-26(2,3)4)9-8-23(22)36(5)24(38)13-17-11-18(27(30,31)32)14-19(12-17)28(33,34)35/h6-7,10-12,14,22-23H,8-9,13,15H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 576.55 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58990691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).