4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride

C33H38BrCl3F2N2O3 — CID 160582600

IUPAC4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)c(F)c2)CC1.Fc1cc(C2(c3ccc(Br)cc3)CC[NH2+]CC2)ccc1Cl.[Cl-]
InChIInChI=1S/C17H16BrClFN.C16H21ClFNO3.ClH/c18-14-4-1-12(2-5-14)17(7-9-21-10-8-17)13-3-6-15(19)16(20)11-13;1-15(2,3)22-14(20)19-8-6-16(21,7-9-19)11-4-5-12(17)13(18)10-11;/h1-6,11,21H,7-10H2;4-5,10,21H,6-9H2,1-3H3;1H
InChIKeyVGSFHSYLXAZLCB-UHFFFAOYSA-N
MW734.94 g/mol
LogP4.59
Rot. Bonds3

About 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride

4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride (PubChem CID 160582600) has the molecular formula C33H38BrCl3F2N2O3 and a molecular weight of 734.94 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride
PubChem CID160582600
Molecular FormulaC33H38BrCl3F2N2O3
Molecular Weight734.94 g/mol
Exact Mass732.11
IUPAC Name4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)c(F)c2)CC1.Fc1cc(C2(c3ccc(Br)cc3)CC[NH2+]CC2)ccc1Cl.[Cl-]
InChIInChI=1S/C17H16BrClFN.C16H21ClFNO3.ClH/c18-14-4-1-12(2-5-14)17(7-9-21-10-8-17)13-3-6-15(19)16(20)11-13;1-15(2,3)22-14(20)19-8-6-16(21,7-9-19)11-4-5-12(17)13(18)10-11;/h1-6,11,21H,7-10H2;4-5,10,21H,6-9H2,1-3H3;1H
InChIKeyVGSFHSYLXAZLCB-UHFFFAOYSA-N
XLogP4.59
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride?
The IUPAC name of 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride (CID 160582600) is 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride.
What is the SMILES notation for 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride?
The canonical SMILES for 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)c(F)c2)CC1.Fc1cc(C2(c3ccc(Br)cc3)CC[NH2+]CC2)ccc1Cl.[Cl-].
What is the InChIKey of 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride?
The InChIKey is VGSFHSYLXAZLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN.C16H21ClFNO3.ClH/c18-14-4-1-12(2-5-14)17(7-9-21-10-8-17)13-3-6-15(19)16(20)11-13;1-15(2,3)22-14(20)19-8-6-16(21,7-9-19)11-4-5-12(17)13(18)10-11;/h1-6,11,21H,7-10H2;4-5,10,21H,6-9H2,1-3H3;1H.
What are the key properties of 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride?
4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride has a molecular weight of 734.94 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride is sourced from PubChem (CID 160582600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).