N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide

C29H37F2N3O2 — CID 10278504

IUPACN-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccccc1C1CCN(C(=O)[C@@H]2C[C@H](N(C)C)CC2c2ccc(F)cc2F)CC1
InChIInChI=1S/C29H37F2N3O2/c1-18(32-19(2)35)23-7-5-6-8-24(23)20-11-13-34(14-12-20)29(36)27-17-22(33(3)4)16-26(27)25-10-9-21(30)15-28(25)31/h5-10,15,18,20,22,26-27H,11-14,16-17H2,1-4H3,(H,32,35)/t18-,22+,26?,27+/m0/s1
InChIKeyHOYKCFIUXMYASX-JBOKQOBGSA-N
MW497.63 g/mol
LogP4.99
Rot. Bonds6

About N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide

N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide (PubChem CID 10278504) has the molecular formula C29H37F2N3O2 and a molecular weight of 497.63 g/mol. Its IUPAC name is N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
PubChem CID10278504
Molecular FormulaC29H37F2N3O2
Molecular Weight497.63 g/mol
Exact Mass497.29
IUPAC NameN-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccccc1C1CCN(C(=O)[C@@H]2C[C@H](N(C)C)CC2c2ccc(F)cc2F)CC1
InChIInChI=1S/C29H37F2N3O2/c1-18(32-19(2)35)23-7-5-6-8-24(23)20-11-13-34(14-12-20)29(36)27-17-22(33(3)4)16-26(27)25-10-9-21(30)15-28(25)31/h5-10,15,18,20,22,26-27H,11-14,16-17H2,1-4H3,(H,32,35)/t18-,22+,26?,27+/m0/s1
InChIKeyHOYKCFIUXMYASX-JBOKQOBGSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 70896897
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
CID 70692197
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
CID 142165833
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
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
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-[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-[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
(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
(1S)-3-(2,4-difluorophenyl)-N,N,4-trimethylcyclopentan-1-amine
CID 70896872
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone
CID 119663551

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide (CID 10278504) is N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccccc1C1CCN(C(=O)[C@@H]2C[C@H](N(C)C)CC2c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?
The InChIKey is HOYKCFIUXMYASX-JBOKQOBGSA-N. The full InChI is InChI=1S/C29H37F2N3O2/c1-18(32-19(2)35)23-7-5-6-8-24(23)20-11-13-34(14-12-20)29(36)27-17-22(33(3)4)16-26(27)25-10-9-21(30)15-28(25)31/h5-10,15,18,20,22,26-27H,11-14,16-17H2,1-4H3,(H,32,35)/t18-,22+,26?,27+/m0/s1.
What are the key properties of N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?
N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 497.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 10278504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).