(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol

C18H21ClF3N3O2 — CID 162595839

IUPAC(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol
SMILESC[C@@](O)(C(O)N1CCC(n2ccnc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H21ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-9-6-14(7-10-24)25-11-8-23-15(25)12-2-4-13(19)5-3-12/h2-5,8,11,14,16,26-27H,6-7,9-10H2,1H3/t16?,17-/m1/s1
InChIKeyWQCNJYMHOVIBCH-ZYMOGRSISA-N
MW403.83 g/mol
LogP3.47
Rot. Bonds4

About (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol

(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol (PubChem CID 162595839) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol
PubChem CID162595839
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol
SMILESC[C@@](O)(C(O)N1CCC(n2ccnc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H21ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-9-6-14(7-10-24)25-11-8-23-15(25)12-2-4-13(19)5-3-12/h2-5,8,11,14,16,26-27H,6-7,9-10H2,1H3/t16?,17-/m1/s1
InChIKeyWQCNJYMHOVIBCH-ZYMOGRSISA-N
XLogP3.47
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol?
The IUPAC name of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol (CID 162595839) is (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol.
What is the SMILES notation for (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol?
The canonical SMILES for (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol is C[C@@](O)(C(O)N1CCC(n2ccnc2-c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol?
The InChIKey is WQCNJYMHOVIBCH-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-9-6-14(7-10-24)25-11-8-23-15(25)12-2-4-13(19)5-3-12/h2-5,8,11,14,16,26-27H,6-7,9-10H2,1H3/t16?,17-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol?
(2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol has a molecular weight of 403.83 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-methylpropane-1,2-diol is sourced from PubChem (CID 162595839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).