tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C26H26F9N3O3 — CID 87317641

IUPACtert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F9N3O3/c1-23(2,3)41-22(40)38-9-8-20(19(13-38)14-4-6-15(7-5-14)24(27,28)29)37-21(39)36-18-11-16(25(30,31)32)10-17(12-18)26(33,34)35/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H2,36,37,39)/t19-,20+/m0/s1
InChIKeyMLQBEGJXUZSUGV-VQTJNVASSA-N
MW599.49 g/mol
LogP7.66
Rot. Bonds3

About tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 87317641) has the molecular formula C26H26F9N3O3 and a molecular weight of 599.49 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID87317641
Molecular FormulaC26H26F9N3O3
Molecular Weight599.49 g/mol
Exact Mass599.18
IUPAC Nametert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F9N3O3/c1-23(2,3)41-22(40)38-9-8-20(19(13-38)14-4-6-15(7-5-14)24(27,28)29)37-21(39)36-18-11-16(25(30,31)32)10-17(12-18)26(33,34)35/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H2,36,37,39)/t19-,20+/m0/s1
InChIKeyMLQBEGJXUZSUGV-VQTJNVASSA-N
XLogP7.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 87318276
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)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
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 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 87317641) is tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is MLQBEGJXUZSUGV-VQTJNVASSA-N. The full InChI is InChI=1S/C26H26F9N3O3/c1-23(2,3)41-22(40)38-9-8-20(19(13-38)14-4-6-15(7-5-14)24(27,28)29)37-21(39)36-18-11-16(25(30,31)32)10-17(12-18)26(33,34)35/h4-7,10-12,19-20H,8-9,13H2,1-3H3,(H2,36,37,39)/t19-,20+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 599.49 g/mol, XLogP of 7.66, 3 rotatable bonds, 2 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)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 87317641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).