tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate

C25H25BrF6N2O3 — CID 91120218

IUPACtert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C25H25BrF6N2O3/c1-23(2,3)37-22(36)34-9-8-20(19(13-34)14-4-6-18(26)7-5-14)33-21(35)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H,33,35)/t19-,20+/m0/s1
InChIKeyMJAIHJARYFCJKC-VQTJNVASSA-N
MW595.38 g/mol
LogP7.01
Rot. Bonds3

About tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate (PubChem CID 91120218) has the molecular formula C25H25BrF6N2O3 and a molecular weight of 595.38 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
PubChem CID91120218
Molecular FormulaC25H25BrF6N2O3
Molecular Weight595.38 g/mol
Exact Mass594.10
IUPAC Nametert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C25H25BrF6N2O3/c1-23(2,3)37-22(36)34-9-8-20(19(13-34)14-4-6-18(26)7-5-14)33-21(35)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H,33,35)/t19-,20+/m0/s1
InChIKeyMJAIHJARYFCJKC-VQTJNVASSA-N
XLogP7.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
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
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
CID 87626763
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 87317898
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 87318276

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate (CID 91120218) is tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate?
The InChIKey is MJAIHJARYFCJKC-VQTJNVASSA-N. The full InChI is InChI=1S/C25H25BrF6N2O3/c1-23(2,3)37-22(36)34-9-8-20(19(13-34)14-4-6-18(26)7-5-14)33-21(35)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H,33,35)/t19-,20+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate has a molecular weight of 595.38 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 91120218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).