1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one

C33H42F3N3O2 — CID 10166798

IUPAC1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC1)c1cc(F)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H42F3N3O2/c1-32(2,3)39-19-26(25-10-8-23(35)18-29(25)36)27(20-39)30(40)37-15-11-21(12-16-37)24-9-7-22(34)17-28(24)33(4,5)31(41)38-13-6-14-38/h7-10,17-18,21,26-27H,6,11-16,19-20H2,1-5H3/t26-,27?/m0/s1
InChIKeyWJZGHXZJESBTQZ-QBHOUYDASA-N
MW569.71 g/mol
LogP5.83
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one

1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one (PubChem CID 10166798) has the molecular formula C33H42F3N3O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one
PubChem CID10166798
Molecular FormulaC33H42F3N3O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Name1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC1)c1cc(F)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H42F3N3O2/c1-32(2,3)39-19-26(25-10-8-23(35)18-29(25)36)27(20-39)30(40)37-15-11-21(12-16-37)24-9-7-22(34)17-28(24)33(4,5)31(41)38-13-6-14-38/h7-10,17-18,21,26-27H,6,11-16,19-20H2,1-5H3/t26-,27?/m0/s1
InChIKeyWJZGHXZJESBTQZ-QBHOUYDASA-N
XLogP5.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-3-carboxamide
CID 44433797
(3R,4S)-N-(2-(3,5-bis(trifluoromethyl)phenyl)propan-2-yl)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-3-carboxamide
CID 44433798
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(diethylamino)ethyl)piperazin-1-yl)methanone
CID 10098568
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylacetamide
CID 10257242
1-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389719
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-4-isopropyl-3,5-dimethylpiperidin-1-yl)methanone
CID 46885817
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylacetamide
CID 49862426
1-[3-(2,6-Dimethyl-piperidin-1-yl)-propyl]-3,3-diphenyl-pyrrolidine-2,5-dione
CID 10319059
Rac-4-(4-fluoro-phenyl)-8-(1-isopropyl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11349288
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(dipropylamino)ethyl)piperazin-1-yl)methanone
CID 11757528
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylacetamide
CID 49862378
Rac-8-(1-ethyl-cyclohexyl)-4-(4-fluoro-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11417036

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one (CID 10166798) is 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one is CC(C)(C(=O)N1CCC1)c1cc(F)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one?
The InChIKey is WJZGHXZJESBTQZ-QBHOUYDASA-N. The full InChI is InChI=1S/C33H42F3N3O2/c1-32(2,3)39-19-26(25-10-8-23(35)18-29(25)36)27(20-39)30(40)37-15-11-21(12-16-37)24-9-7-22(34)17-28(24)33(4,5)31(41)38-13-6-14-38/h7-10,17-18,21,26-27H,6,11-16,19-20H2,1-5H3/t26-,27?/m0/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one?
1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one has a molecular weight of 569.71 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one is sourced from PubChem (CID 10166798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).