N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide

C37H53F2N3O2 — CID 143183896

IUPACN-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@@H](C)c1cc(C)c(C)cc1C1CCN(CC(=O)C2CCN(C(C)(C)C)CC2c2ccc(F)cc2F)CC1
InChIInChI=1S/C37H53F2N3O2/c1-23(2)42(27(6)43)26(5)32-18-24(3)25(4)19-33(32)28-12-15-40(16-13-28)22-36(44)31-14-17-41(37(7,8)9)21-34(31)30-11-10-29(38)20-35(30)39/h10-11,18-20,23,26,28,31,34H,12-17,21-22H2,1-9H3/t26-,31?,34?/m0/s1
InChIKeyUBWUJOPNJVJNJH-DEJSXKDUSA-N
MW609.85 g/mol
LogP7.55
Rot. Bonds8

About N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide

N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide (PubChem CID 143183896) has the molecular formula C37H53F2N3O2 and a molecular weight of 609.85 g/mol. Its IUPAC name is N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide
PubChem CID143183896
Molecular FormulaC37H53F2N3O2
Molecular Weight609.85 g/mol
Exact Mass609.41
IUPAC NameN-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@@H](C)c1cc(C)c(C)cc1C1CCN(CC(=O)C2CCN(C(C)(C)C)CC2c2ccc(F)cc2F)CC1
InChIInChI=1S/C37H53F2N3O2/c1-23(2)42(27(6)43)26(5)32-18-24(3)25(4)19-33(32)28-12-15-40(16-13-28)22-36(44)31-14-17-41(37(7,8)9)21-34(31)30-11-10-29(38)20-35(30)39/h10-11,18-20,23,26,28,31,34H,12-17,21-22H2,1-9H3/t26-,31?,34?/m0/s1
InChIKeyUBWUJOPNJVJNJH-DEJSXKDUSA-N
XLogP7.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide
CID 10008775
N-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 69245251
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane
CID 143435632
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
CID 143435697
(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
CID 10188200
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
CID 142165833
N-[1'-[(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 142950904
N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride
CID 173090188
N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide
CID 59671864

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide?
The IUPAC name of N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide (CID 143183896) is N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)[C@@H](C)c1cc(C)c(C)cc1C1CCN(CC(=O)C2CCN(C(C)(C)C)CC2c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide?
The InChIKey is UBWUJOPNJVJNJH-DEJSXKDUSA-N. The full InChI is InChI=1S/C37H53F2N3O2/c1-23(2)42(27(6)43)26(5)32-18-24(3)25(4)19-33(32)28-12-15-40(16-13-28)22-36(44)31-14-17-41(37(7,8)9)21-34(31)30-11-10-29(38)20-35(30)39/h10-11,18-20,23,26,28,31,34H,12-17,21-22H2,1-9H3/t26-,31?,34?/m0/s1.
What are the key properties of N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide?
N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide has a molecular weight of 609.85 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 143183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).