N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide

C36H49ClFN3O2 — CID 71122205

IUPACN-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@H]1CCC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(C)cc3F)CC2)c2cc(C)c(Cl)cc21
InChIInChI=1S/C36H49ClFN3O2/c1-22(2)41(25(5)42)33-11-12-36(30-18-24(4)31(37)19-27(30)33)13-15-39(16-14-36)34(43)29-21-40(35(6,7)8)20-28(29)26-10-9-23(3)17-32(26)38/h9-10,17-19,22,28-29,33H,11-16,20-21H2,1-8H3/t28-,29+,33-/m0/s1
InChIKeyWBKIOVVMIFGISQ-FBXLTAPESA-N
MW610.26 g/mol
LogP7.56
Rot. Bonds4

About N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide

N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide (PubChem CID 71122205) has the molecular formula C36H49ClFN3O2 and a molecular weight of 610.26 g/mol. Its IUPAC name is N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
PubChem CID71122205
Molecular FormulaC36H49ClFN3O2
Molecular Weight610.26 g/mol
Exact Mass609.35
IUPAC NameN-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@H]1CCC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(C)cc3F)CC2)c2cc(C)c(Cl)cc21
InChIInChI=1S/C36H49ClFN3O2/c1-22(2)41(25(5)42)33-11-12-36(30-18-24(4)31(37)19-27(30)33)13-15-39(16-14-36)34(43)29-21-40(35(6,7)8)20-28(29)26-10-9-23(3)17-32(26)38/h9-10,17-19,22,28-29,33H,11-16,20-21H2,1-8H3/t28-,29+,33-/m0/s1
InChIKeyWBKIOVVMIFGISQ-FBXLTAPESA-N
XLogP7.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.26
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide (CID 71122205) is N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)[C@H]1CCC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(C)cc3F)CC2)c2cc(C)c(Cl)cc21.
What is the InChIKey of N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WBKIOVVMIFGISQ-FBXLTAPESA-N. The full InChI is InChI=1S/C36H49ClFN3O2/c1-22(2)41(25(5)42)33-11-12-36(30-18-24(4)31(37)19-27(30)33)13-15-39(16-14-36)34(43)29-21-40(35(6,7)8)20-28(29)26-10-9-23(3)17-32(26)38/h9-10,17-19,22,28-29,33H,11-16,20-21H2,1-8H3/t28-,29+,33-/m0/s1.
What are the key properties of N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide has a molecular weight of 610.26 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methylphenyl)pyrrolidine-3-carbonyl]-7-chloro-6-methylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71122205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).