3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide

C22H31ClFN3O2 — CID 70857490

IUPAC3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCC2(F)CCN(CC(=O)NC(C)(C)C3CC3)CC2)c1
InChIInChI=1S/C22H31ClFN3O2/c1-15-10-16(12-18(23)11-15)20(29)25-14-22(24)6-8-27(9-7-22)13-19(28)26-21(2,3)17-4-5-17/h10-12,17H,4-9,13-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyCSFRHCPVTOIYHS-UHFFFAOYSA-N
MW423.96 g/mol
LogP3.49
Rot. Bonds7

About 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide

3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide (PubChem CID 70857490) has the molecular formula C22H31ClFN3O2 and a molecular weight of 423.96 g/mol. Its IUPAC name is 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide
PubChem CID70857490
Molecular FormulaC22H31ClFN3O2
Molecular Weight423.96 g/mol
Exact Mass423.21
IUPAC Name3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCC2(F)CCN(CC(=O)NC(C)(C)C3CC3)CC2)c1
InChIInChI=1S/C22H31ClFN3O2/c1-15-10-16(12-18(23)11-15)20(29)25-14-22(24)6-8-27(9-7-22)13-19(28)26-21(2,3)17-4-5-17/h10-12,17H,4-9,13-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyCSFRHCPVTOIYHS-UHFFFAOYSA-N
XLogP3.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide with MolForge

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Related Compounds

3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 59455789
3,5-dichloro-N-[[1-(3,3-dimethyl-2-oxobutyl)-4-fluoropiperidin-4-yl]methyl]benzamide
CID 59455790
3,5-dichloro-N-[[1-(2,2-dimethylpropyl)-4-fluoropiperidin-4-yl]methyl]benzamide
CID 59455776
3,5-dichloro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide
CID 59455810
3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 59455827
N-[6-[2-(tert-butylamino)-2-oxoethyl]-4,4-difluoro-6-azaspiro[2.5]octan-2-yl]-3,5-dichlorobenzamide
CID 129134845
6-[2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-5-methylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 163999803
CID 163296589
CID 163296589
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
3-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylbenzamide
CID 115306479
3-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-5-methylbenzamide
CID 81323274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide?
The IUPAC name of 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide (CID 70857490) is 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCC2(F)CCN(CC(=O)NC(C)(C)C3CC3)CC2)c1.
What is the InChIKey of 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide?
The InChIKey is CSFRHCPVTOIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFN3O2/c1-15-10-16(12-18(23)11-15)20(29)25-14-22(24)6-8-27(9-7-22)13-19(28)26-21(2,3)17-4-5-17/h10-12,17H,4-9,13-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide?
3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide has a molecular weight of 423.96 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[2-(2-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-fluoropiperidin-4-yl]methyl]-5-methylbenzamide is sourced from PubChem (CID 70857490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).