[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone

C29H39F2N3O — CID 142992963

IUPAC[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
SMILESCc1cc(CN)c(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)cc1C
InChIInChI=1S/C29H39F2N3O/c1-18-12-21(15-32)24(13-19(18)2)20-8-10-33(11-9-20)28(35)26-17-34(29(3,4)5)16-25(26)23-7-6-22(30)14-27(23)31/h6-7,12-14,20,25-26H,8-11,15-17,32H2,1-5H3/t25-,26+/m0/s1
InChIKeyDTHNZOOXDYCJIW-IZZNHLLZSA-N
MW483.65 g/mol
LogP5.26
Rot. Bonds4

About [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone

[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (PubChem CID 142992963) has the molecular formula C29H39F2N3O and a molecular weight of 483.65 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
PubChem CID142992963
Molecular FormulaC29H39F2N3O
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Name[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
SMILESCc1cc(CN)c(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)cc1C
InChIInChI=1S/C29H39F2N3O/c1-18-12-21(15-32)24(13-19(18)2)20-8-10-33(11-9-20)28(35)26-17-34(29(3,4)5)16-25(26)23-7-6-22(30)14-27(23)31/h6-7,12-14,20,25-26H,8-11,15-17,32H2,1-5H3/t25-,26+/m0/s1
InChIKeyDTHNZOOXDYCJIW-IZZNHLLZSA-N
XLogP5.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
(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
N-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 71127555
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685575
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-4-methylphenyl]propyl]acetamide
CID 59671827
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
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
CID 58692319
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
CID 10098133
N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide
CID 142165850

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (CID 142992963) is [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is Cc1cc(CN)c(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)cc1C.
What is the InChIKey of [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The InChIKey is DTHNZOOXDYCJIW-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H39F2N3O/c1-18-12-21(15-32)24(13-19(18)2)20-8-10-33(11-9-20)28(35)26-17-34(29(3,4)5)16-25(26)23-7-6-22(30)14-27(23)31/h6-7,12-14,20,25-26H,8-11,15-17,32H2,1-5H3/t25-,26+/m0/s1.
What are the key properties of [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone has a molecular weight of 483.65 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 142992963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).