(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C30H35ClF3N3O3 — CID 142321220

IUPAC(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
SMILESO=C(c1ccc(NCCC[C@@H]2CC23CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl)N1CCCC1
InChIInChI=1S/C30H35ClF3N3O3/c31-25-19-23(10-11-24(25)26(38)36-15-4-5-16-36)35-14-6-9-22-20-28(22)12-17-37(18-13-28)27(39)29(40,30(32,33)34)21-7-2-1-3-8-21/h1-3,7-8,10-11,19,22,35,40H,4-6,9,12-18,20H2/t22-,29-/m1/s1
InChIKeyHVTHMJHLUULORD-KPURRNSFSA-N
MW578.08 g/mol
LogP5.85
Rot. Bonds8

About (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 142321220) has the molecular formula C30H35ClF3N3O3 and a molecular weight of 578.08 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
PubChem CID142321220
Molecular FormulaC30H35ClF3N3O3
Molecular Weight578.08 g/mol
Exact Mass577.23
IUPAC Name(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
SMILESO=C(c1ccc(NCCC[C@@H]2CC23CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl)N1CCCC1
InChIInChI=1S/C30H35ClF3N3O3/c31-25-19-23(10-11-24(25)26(38)36-15-4-5-16-36)35-14-6-9-22-20-28(22)12-17-37(18-13-28)27(39)29(40,30(32,33)34)21-7-2-1-3-8-21/h1-3,7-8,10-11,19,22,35,40H,4-6,9,12-18,20H2/t22-,29-/m1/s1
InChIKeyHVTHMJHLUULORD-KPURRNSFSA-N
XLogP5.85
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.08
LogP ≤ 55.85
H-Bond Donors ≤ 52
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 (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The IUPAC name of (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 142321220) is (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(NCCC[C@@H]2CC23CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC3)cc1Cl)N1CCCC1.
What is the InChIKey of (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The InChIKey is HVTHMJHLUULORD-KPURRNSFSA-N. The full InChI is InChI=1S/C30H35ClF3N3O3/c31-25-19-23(10-11-24(25)26(38)36-15-4-5-16-36)35-14-6-9-22-20-28(22)12-17-37(18-13-28)27(39)29(40,30(32,33)34)21-7-2-1-3-8-21/h1-3,7-8,10-11,19,22,35,40H,4-6,9,12-18,20H2/t22-,29-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 578.08 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 142321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).