tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate

C24H25BrF4N2O3 — CID 70999284

IUPACtert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Br)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C24H25BrF4N2O3/c1-23(2,3)34-22(33)31-9-8-20(19(13-31)14-4-6-18(26)7-5-14)30-21(32)15-10-16(24(27,28)29)12-17(25)11-15/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H,30,32)
InChIKeyCQGSIDONFXTZQN-UHFFFAOYSA-N
MW545.37 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 70999284) has the molecular formula C24H25BrF4N2O3 and a molecular weight of 545.37 g/mol. Its IUPAC name is tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID70999284
Molecular FormulaC24H25BrF4N2O3
Molecular Weight545.37 g/mol
Exact Mass544.10
IUPAC Nametert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Br)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C24H25BrF4N2O3/c1-23(2,3)34-22(33)31-9-8-20(19(13-31)14-4-6-18(26)7-5-14)30-21(32)15-10-16(24(27,28)29)12-17(25)11-15/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H,30,32)
InChIKeyCQGSIDONFXTZQN-UHFFFAOYSA-N
XLogP6.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.37
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68938402
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 87318276
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate (CID 70999284) is tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Br)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is CQGSIDONFXTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF4N2O3/c1-23(2,3)34-22(33)31-9-8-20(19(13-31)14-4-6-18(26)7-5-14)30-21(32)15-10-16(24(27,28)29)12-17(25)11-15/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 545.37 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 70999284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).