tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

C28H32F7N3O3 — CID 134942622

IUPACtert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F7N3O3/c1-16-11-21(29)7-8-22(16)23-15-37(25(40)41-26(3,4)5)9-10-38(23)24(39)36(6)17(2)18-12-19(27(30,31)32)14-20(13-18)28(33,34)35/h7-8,11-14,17,23H,9-10,15H2,1-6H3/t17-,23-/m1/s1
InChIKeyNQMHNJGOPRNQMA-UZUQRXQVSA-N
MW591.57 g/mol
LogP7.58
Rot. Bonds3

About tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 134942622) has the molecular formula C28H32F7N3O3 and a molecular weight of 591.57 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
PubChem CID134942622
Molecular FormulaC28H32F7N3O3
Molecular Weight591.57 g/mol
Exact Mass591.23
IUPAC Nametert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F7N3O3/c1-16-11-21(29)7-8-22(16)23-15-37(25(40)41-26(3,4)5)9-10-38(23)24(39)36(6)17(2)18-12-19(27(30,31)32)14-20(13-18)28(33,34)35/h7-8,11-14,17,23H,9-10,15H2,1-6H3/t17-,23-/m1/s1
InChIKeyNQMHNJGOPRNQMA-UZUQRXQVSA-N
XLogP7.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (CID 134942622) is tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is NQMHNJGOPRNQMA-UZUQRXQVSA-N. The full InChI is InChI=1S/C28H32F7N3O3/c1-16-11-21(29)7-8-22(16)23-15-37(25(40)41-26(3,4)5)9-10-38(23)24(39)36(6)17(2)18-12-19(27(30,31)32)14-20(13-18)28(33,34)35/h7-8,11-14,17,23H,9-10,15H2,1-6H3/t17-,23-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 591.57 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 134942622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).