(3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol

C17H21F4NO — CID 70779842

IUPAC(3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2F)CC[C@@]1(O)C1CC1
InChIInChI=1S/C17H21F4NO/c1-11-9-22(7-6-16(11,23)13-2-3-13)10-12-8-14(17(19,20)21)4-5-15(12)18/h4-5,8,11,13,23H,2-3,6-7,9-10H2,1H3/t11-,16+/m1/s1
InChIKeyCKHMNMQPQRSSEN-BZNIZROVSA-N
MW331.35 g/mol
LogP3.83
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol

(3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol (PubChem CID 70779842) has the molecular formula C17H21F4NO and a molecular weight of 331.35 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol
PubChem CID70779842
Molecular FormulaC17H21F4NO
Molecular Weight331.35 g/mol
Exact Mass331.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2F)CC[C@@]1(O)C1CC1
InChIInChI=1S/C17H21F4NO/c1-11-9-22(7-6-16(11,23)13-2-3-13)10-12-8-14(17(19,20)21)4-5-15(12)18/h4-5,8,11,13,23H,2-3,6-7,9-10H2,1H3/t11-,16+/m1/s1
InChIKeyCKHMNMQPQRSSEN-BZNIZROVSA-N
XLogP3.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol (CID 70779842) is (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol is C[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2F)CC[C@@]1(O)C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol?
The InChIKey is CKHMNMQPQRSSEN-BZNIZROVSA-N. The full InChI is InChI=1S/C17H21F4NO/c1-11-9-22(7-6-16(11,23)13-2-3-13)10-12-8-14(17(19,20)21)4-5-15(12)18/h4-5,8,11,13,23H,2-3,6-7,9-10H2,1H3/t11-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol?
(3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol has a molecular weight of 331.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 70779842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).