N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide

C35H47F2N3O2 — CID 58692356

IUPACN-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@@H]1Cc2cc(C)c(C)cc2C12CCN(C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F)CC2
InChIInChI=1S/C35H47F2N3O2/c1-21(2)40(24(5)41)32-17-25-15-22(3)23(4)16-30(25)35(32)11-13-38(14-12-35)33(42)29-20-39(34(6,7)8)19-28(29)27-10-9-26(36)18-31(27)37/h9-10,15-16,18,21,28-29,32H,11-14,17,19-20H2,1-8H3/t28-,29+,32+/m0/s1
InChIKeyVCAMGOWMSDGGOV-NPLMNSEMSA-N
MW579.78 g/mol
LogP6.14
Rot. Bonds4

About N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide

N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide (PubChem CID 58692356) has the molecular formula C35H47F2N3O2 and a molecular weight of 579.78 g/mol. Its IUPAC name is N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
PubChem CID58692356
Molecular FormulaC35H47F2N3O2
Molecular Weight579.78 g/mol
Exact Mass579.36
IUPAC NameN-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@@H]1Cc2cc(C)c(C)cc2C12CCN(C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F)CC2
InChIInChI=1S/C35H47F2N3O2/c1-21(2)40(24(5)41)32-17-25-15-22(3)23(4)16-30(25)35(32)11-13-38(14-12-35)33(42)29-20-39(34(6,7)8)19-28(29)27-10-9-26(36)18-31(27)37/h9-10,15-16,18,21,28-29,32H,11-14,17,19-20H2,1-8H3/t28-,29+,32+/m0/s1
InChIKeyVCAMGOWMSDGGOV-NPLMNSEMSA-N
XLogP6.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide (CID 58692356) is N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)[C@@H]1Cc2cc(C)c(C)cc2C12CCN(C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F)CC2.
What is the InChIKey of N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?
The InChIKey is VCAMGOWMSDGGOV-NPLMNSEMSA-N. The full InChI is InChI=1S/C35H47F2N3O2/c1-21(2)40(24(5)41)32-17-25-15-22(3)23(4)16-30(25)35(32)11-13-38(14-12-35)33(42)29-20-39(34(6,7)8)19-28(29)27-10-9-26(36)18-31(27)37/h9-10,15-16,18,21,28-29,32H,11-14,17,19-20H2,1-8H3/t28-,29+,32+/m0/s1.
What are the key properties of N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide?
N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide has a molecular weight of 579.78 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 58692356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).