4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide

C19H26ClFN4O — CID 97280566

IUPAC4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN([C@@H]3CN4CCC3CC4)CC2)c(Cl)cc1F
InChIInChI=1S/C19H26ClFN4O/c1-13-10-17(15(20)11-16(13)21)22-19(26)25-8-6-24(7-9-25)18-12-23-4-2-14(18)3-5-23/h10-11,14,18H,2-9,12H2,1H3,(H,22,26)/t18-/m1/s1
InChIKeyKUVCFSGFVOOESM-GOSISDBHSA-N
MW380.90 g/mol
LogP3.03
Rot. Bonds2

About 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide

4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide (PubChem CID 97280566) has the molecular formula C19H26ClFN4O and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
PubChem CID97280566
Molecular FormulaC19H26ClFN4O
Molecular Weight380.90 g/mol
Exact Mass380.18
IUPAC Name4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN([C@@H]3CN4CCC3CC4)CC2)c(Cl)cc1F
InChIInChI=1S/C19H26ClFN4O/c1-13-10-17(15(20)11-16(13)21)22-19(26)25-8-6-24(7-9-25)18-12-23-4-2-14(18)3-5-23/h10-11,14,18H,2-9,12H2,1H3,(H,22,26)/t18-/m1/s1
InChIKeyKUVCFSGFVOOESM-GOSISDBHSA-N
XLogP3.03
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093239
N-(4-chloro-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carboxamide
CID 95299451
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
(3R)-N-(2-chloro-4-fluoro-5-methylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
CID 125169396
4-cyclopentyl-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 17185083
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 126425648
(2R)-N-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
CID 97279136
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565
4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide
CID 126444855
(3R)-N-(4-bromo-2-chloro-5-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 125141154
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide (CID 97280566) is 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide is Cc1cc(NC(=O)N2CCN([C@@H]3CN4CCC3CC4)CC2)c(Cl)cc1F.
What is the InChIKey of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide?
The InChIKey is KUVCFSGFVOOESM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26ClFN4O/c1-13-10-17(15(20)11-16(13)21)22-19(26)25-8-6-24(7-9-25)18-12-23-4-2-14(18)3-5-23/h10-11,14,18H,2-9,12H2,1H3,(H,22,26)/t18-/m1/s1.
What are the key properties of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide?
4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 97280566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).