[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C17H23ClF3N3O — CID 70741695

IUPAC[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1CN1CCCCC1
InChIInChI=1S/C17H23ClF3N3O/c18-14-6-15(17(19,20)21)16(22-7-14)24-9-12(13(10-24)11-25)8-23-4-2-1-3-5-23/h6-7,12-13,25H,1-5,8-11H2/t12-,13-/m1/s1
InChIKeyWCUBDDQOOWWRIU-CHWSQXEVSA-N
MW377.84 g/mol
LogP3.28
Rot. Bonds4

About [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70741695) has the molecular formula C17H23ClF3N3O and a molecular weight of 377.84 g/mol. Its IUPAC name is [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70741695
Molecular FormulaC17H23ClF3N3O
Molecular Weight377.84 g/mol
Exact Mass377.15
IUPAC Name[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1CN1CCCCC1
InChIInChI=1S/C17H23ClF3N3O/c18-14-6-15(17(19,20)21)16(22-7-14)24-9-12(13(10-24)11-25)8-23-4-2-1-3-5-23/h6-7,12-13,25H,1-5,8-11H2/t12-,13-/m1/s1
InChIKeyWCUBDDQOOWWRIU-CHWSQXEVSA-N
XLogP3.28
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70741695) is [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@H]1CN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1CN1CCCCC1.
What is the InChIKey of [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is WCUBDDQOOWWRIU-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23ClF3N3O/c18-14-6-15(17(19,20)21)16(22-7-14)24-9-12(13(10-24)11-25)8-23-4-2-1-3-5-23/h6-7,12-13,25H,1-5,8-11H2/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 377.84 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70741695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).