(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C20H22ClF3N4O2 — CID 58683578

IUPAC(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@@H]1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClF3N4O2/c21-13-1-3-14(4-2-13)30-15-6-9-27(10-7-15)16-11-28(12-17(16)29)19-25-8-5-18(26-19)20(22,23)24/h1-5,8,15-17,29H,6-7,9-12H2/t16-,17-/m0/s1
InChIKeyASYWXZQYTLESIH-IRXDYDNUSA-N
MW442.87 g/mol
LogP3.24
Rot. Bonds4

About (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 58683578) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID58683578
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@@H]1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClF3N4O2/c21-13-1-3-14(4-2-13)30-15-6-9-27(10-7-15)16-11-28(12-17(16)29)19-25-8-5-18(26-19)20(22,23)24/h1-5,8,15-17,29H,6-7,9-12H2/t16-,17-/m0/s1
InChIKeyASYWXZQYTLESIH-IRXDYDNUSA-N
XLogP3.24
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 58683578) is (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is O[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@@H]1N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is ASYWXZQYTLESIH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c21-13-1-3-14(4-2-13)30-15-6-9-27(10-7-15)16-11-28(12-17(16)29)19-25-8-5-18(26-19)20(22,23)24/h1-5,8,15-17,29H,6-7,9-12H2/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 442.87 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58683578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).