tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate

C27H32F3N3O6S — CID 59703777

IUPACtert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C27H32F3N3O6S/c1-26(2,3)39-25(35)32-14-15-33(40(36,37)22-12-8-20(9-13-22)19-6-7-19)23(17-32)24(34)31-16-18-4-10-21(11-5-18)38-27(28,29)30/h4-5,8-13,19,23H,6-7,14-17H2,1-3H3,(H,31,34)/t23-/m1/s1
InChIKeyFJGGJIBSKVPTSN-HSZRJFAPSA-N
MW583.63 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 59703777) has the molecular formula C27H32F3N3O6S and a molecular weight of 583.63 g/mol. Its IUPAC name is tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID59703777
Molecular FormulaC27H32F3N3O6S
Molecular Weight583.63 g/mol
Exact Mass583.20
IUPAC Nametert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C27H32F3N3O6S/c1-26(2,3)39-25(35)32-14-15-33(40(36,37)22-12-8-20(9-13-22)19-6-7-19)23(17-32)24(34)31-16-18-4-10-21(11-5-18)38-27(28,29)30/h4-5,8-13,19,23H,6-7,14-17H2,1-3H3,(H,31,34)/t23-/m1/s1
InChIKeyFJGGJIBSKVPTSN-HSZRJFAPSA-N
XLogP4.39
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59703799
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
CID 25055032
(2R)-1-(4-cyclopropylphenyl)sulfonyl-4-[5-(2-fluoropropan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 71043271
tert-butyl 2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 67410274
(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 162554738
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67408911
(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410564
(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 51035435
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 59703777) is tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is FJGGJIBSKVPTSN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32F3N3O6S/c1-26(2,3)39-25(35)32-14-15-33(40(36,37)22-12-8-20(9-13-22)19-6-7-19)23(17-32)24(34)31-16-18-4-10-21(11-5-18)38-27(28,29)30/h4-5,8-13,19,23H,6-7,14-17H2,1-3H3,(H,31,34)/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 583.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).