(2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one

C29H34ClF3N2O4 — CID 134427208

IUPAC(2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
SMILESO=C(c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl)N1CC[C@@H](O)C1
InChIInChI=1S/C29H34ClF3N2O4/c30-25-18-23(9-10-24(25)27(37)35-16-13-22(36)19-35)39-17-5-4-6-20-11-14-34(15-12-20)28(38)26(29(31,32)33)21-7-2-1-3-8-21/h1-3,7-10,18,20,22,26,36H,4-6,11-17,19H2/t22-,26+/m1/s1
InChIKeyLCHLQORVFOITKK-GJZUVCINSA-N
MW567.05 g/mol
LogP5.68
Rot. Bonds9

About (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one

(2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one (PubChem CID 134427208) has the molecular formula C29H34ClF3N2O4 and a molecular weight of 567.05 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
PubChem CID134427208
Molecular FormulaC29H34ClF3N2O4
Molecular Weight567.05 g/mol
Exact Mass566.22
IUPAC Name(2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
SMILESO=C(c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl)N1CC[C@@H](O)C1
InChIInChI=1S/C29H34ClF3N2O4/c30-25-18-23(9-10-24(25)27(37)35-16-13-22(36)19-35)39-17-5-4-6-20-11-14-34(15-12-20)28(38)26(29(31,32)33)21-7-2-1-3-8-21/h1-3,7-10,18,20,22,26,36H,4-6,11-17,19H2/t22-,26+/m1/s1
InChIKeyLCHLQORVFOITKK-GJZUVCINSA-N
XLogP5.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one (CID 134427208) is (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one is O=C(c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl)N1CC[C@@H](O)C1.
What is the InChIKey of (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
The InChIKey is LCHLQORVFOITKK-GJZUVCINSA-N. The full InChI is InChI=1S/C29H34ClF3N2O4/c30-25-18-23(9-10-24(25)27(37)35-16-13-22(36)19-35)39-17-5-4-6-20-11-14-34(15-12-20)28(38)26(29(31,32)33)21-7-2-1-3-8-21/h1-3,7-10,18,20,22,26,36H,4-6,11-17,19H2/t22-,26+/m1/s1.
What are the key properties of (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one?
(2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one has a molecular weight of 567.05 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one is sourced from PubChem (CID 134427208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).