tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

C25H28F5N3O3 — CID 69428553

IUPACtert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCc1cc(F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F5N3O3/c1-15-9-18(26)5-6-20(15)33-8-7-32(23(35)36-24(2,3)4)14-21(33)22(34)31-13-16-10-17(25(28,29)30)12-19(27)11-16/h5-6,9-12,21H,7-8,13-14H2,1-4H3,(H,31,34)
InChIKeyQTNHBHXKMRPSLY-UHFFFAOYSA-N
MW513.51 g/mol
LogP5.03
Rot. Bonds4

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

tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 69428553) has the molecular formula C25H28F5N3O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID69428553
Molecular FormulaC25H28F5N3O3
Molecular Weight513.51 g/mol
Exact Mass513.21
IUPAC Nametert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCc1cc(F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F5N3O3/c1-15-9-18(26)5-6-20(15)33-8-7-32(23(35)36-24(2,3)4)14-21(33)22(34)31-13-16-10-17(25(28,29)30)12-19(27)11-16/h5-6,9-12,21H,7-8,13-14H2,1-4H3,(H,31,34)
InChIKeyQTNHBHXKMRPSLY-UHFFFAOYSA-N
XLogP5.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990691
tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59703799
(2S,4S)-4-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 77083546
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 87611441
tert-butyl 4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 87985080
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 69063838
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl (3S,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
CID 167512017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 69428553) is tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is Cc1cc(F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1C(=O)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is QTNHBHXKMRPSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O3/c1-15-9-18(26)5-6-20(15)33-8-7-32(23(35)36-24(2,3)4)14-21(33)22(34)31-13-16-10-17(25(28,29)30)12-19(27)11-16/h5-6,9-12,21H,7-8,13-14H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 69428553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).