tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate

C25H30F3N3O3 — CID 20782535

IUPACtert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30F3N3O3/c1-24(2,3)34-23(33)31-15-13-21(14-16-31)30(4)22(32)29-20-11-7-18(8-12-20)17-5-9-19(10-6-17)25(26,27)28/h5-12,21H,13-16H2,1-4H3,(H,29,32)
InChIKeyCKFHHCPFPJTYTR-UHFFFAOYSA-N
MW477.53 g/mol
LogP6.24
Rot. Bonds3

About tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate (PubChem CID 20782535) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate
PubChem CID20782535
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Nametert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30F3N3O3/c1-24(2,3)34-23(33)31-15-13-21(14-16-31)30(4)22(32)29-20-11-7-18(8-12-20)17-5-9-19(10-6-17)25(26,27)28/h5-12,21H,13-16H2,1-4H3,(H,29,32)
InChIKeyCKFHHCPFPJTYTR-UHFFFAOYSA-N
XLogP6.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Shi-5
CID 2815734
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
3-[4-(3,5-Difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10273848
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(4-Perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780161
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
Ethyl 4-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 118396004
CID 118712051
CID 118712051
tert-butyl 4-(4-isopropylanilino)tetrahydro-1(2H)-pyridinecarboxylate
CID 2764198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate (CID 20782535) is tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate is CN(C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate?
The InChIKey is CKFHHCPFPJTYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-24(2,3)34-23(33)31-15-13-21(14-16-31)30(4)22(32)29-20-11-7-18(8-12-20)17-5-9-19(10-6-17)25(26,27)28/h5-12,21H,13-16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 20782535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).