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

C33H44ClF2N3O2 — CID 69245251

IUPACN-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
SMILESCCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)[C@@H]2CCN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H44ClF2N3O2/c1-7-31(37-21(3)40)27-16-20(2)29(34)18-26(27)22-10-13-38(14-11-22)32(41)25-12-15-39(33(4,5)6)19-28(25)24-9-8-23(35)17-30(24)36/h8-9,16-18,22,25,28,31H,7,10-15,19H2,1-6H3,(H,37,40)/t25-,28+,31?/m1/s1
InChIKeyCEMWWQHTYRMOBZ-LHPFXVGBSA-N
MW588.18 g/mol
LogP7.12
Rot. Bonds6

About 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

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 (PubChem CID 69245251) has the molecular formula C33H44ClF2N3O2 and a molecular weight of 588.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
PubChem CID69245251
Molecular FormulaC33H44ClF2N3O2
Molecular Weight588.18 g/mol
Exact Mass587.31
IUPAC NameN-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
SMILESCCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)[C@@H]2CCN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H44ClF2N3O2/c1-7-31(37-21(3)40)27-16-20(2)29(34)18-26(27)22-10-13-38(14-11-22)32(41)25-12-15-39(33(4,5)6)19-28(25)24-9-8-23(35)17-30(24)36/h8-9,16-18,22,25,28,31H,7,10-15,19H2,1-6H3,(H,37,40)/t25-,28+,31?/m1/s1
InChIKeyCEMWWQHTYRMOBZ-LHPFXVGBSA-N
XLogP7.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 71121988
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
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-[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-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 69050489
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
[(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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)[C@@H]2CCN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of 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?
The InChIKey is CEMWWQHTYRMOBZ-LHPFXVGBSA-N. The full InChI is InChI=1S/C33H44ClF2N3O2/c1-7-31(37-21(3)40)27-16-20(2)29(34)18-26(27)22-10-13-38(14-11-22)32(41)25-12-15-39(33(4,5)6)19-28(25)24-9-8-23(35)17-30(24)36/h8-9,16-18,22,25,28,31H,7,10-15,19H2,1-6H3,(H,37,40)/t25-,28+,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.18 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69245251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).