(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol

C18H22ClFN4O — CID 168826613

IUPAC(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol
SMILESC=CCN1[C@@H](C)C[C@@](O)(c2ccc(F)c(Cl)c2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C18H22ClFN4O/c1-4-7-24-12(2)9-18(25,13-5-6-15(20)14(19)8-13)10-17(24)16-11-23(3)22-21-16/h4-6,8,11-12,17,25H,1,7,9-10H2,2-3H3/t12-,17-,18-/m0/s1
InChIKeyVSFOAJNPEIQQEF-IGNZVWTISA-N
MW364.85 g/mol
LogP3.21
Rot. Bonds4

About (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol

(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol (PubChem CID 168826613) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol
PubChem CID168826613
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol
SMILESC=CCN1[C@@H](C)C[C@@](O)(c2ccc(F)c(Cl)c2)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C18H22ClFN4O/c1-4-7-24-12(2)9-18(25,13-5-6-15(20)14(19)8-13)10-17(24)16-11-23(3)22-21-16/h4-6,8,11-12,17,25H,1,7,9-10H2,2-3H3/t12-,17-,18-/m0/s1
InChIKeyVSFOAJNPEIQQEF-IGNZVWTISA-N
XLogP3.21
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol (CID 168826613) is (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol is C=CCN1[C@@H](C)C[C@@](O)(c2ccc(F)c(Cl)c2)C[C@H]1c1cn(C)nn1.
What is the InChIKey of (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol?
The InChIKey is VSFOAJNPEIQQEF-IGNZVWTISA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-4-7-24-12(2)9-18(25,13-5-6-15(20)14(19)8-13)10-17(24)16-11-23(3)22-21-16/h4-6,8,11-12,17,25H,1,7,9-10H2,2-3H3/t12-,17-,18-/m0/s1.
What are the key properties of (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol?
(2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol has a molecular weight of 364.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-(3-chloro-4-fluorophenyl)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enylpiperidin-4-ol is sourced from PubChem (CID 168826613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).