N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide

C22H27ClFN3O3 — CID 166389998

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)c1ccc(N2CCN(C[C@H](O)CO)CC2)cc1
InChIInChI=1S/C22H27ClFN3O3/c1-25(13-16-2-7-21(24)20(23)12-16)22(30)17-3-5-18(6-4-17)27-10-8-26(9-11-27)14-19(29)15-28/h2-7,12,19,28-29H,8-11,13-15H2,1H3/t19-/m0/s1
InChIKeyBDSXCCAUJBRFEC-IBGZPJMESA-N
MW435.93 g/mol
LogP2.23
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 166389998) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID166389998
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)c1ccc(N2CCN(C[C@H](O)CO)CC2)cc1
InChIInChI=1S/C22H27ClFN3O3/c1-25(13-16-2-7-21(24)20(23)12-16)22(30)17-3-5-18(6-4-17)27-10-8-26(9-11-27)14-19(29)15-28/h2-7,12,19,28-29H,8-11,13-15H2,1H3/t19-/m0/s1
InChIKeyBDSXCCAUJBRFEC-IBGZPJMESA-N
XLogP2.23
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139194
N-[(4-chlorophenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 43908262
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
CID 23103836
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1364925
1-[(4-chlorophenyl)methyl]-1-methyl-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86831390
3-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropyl)-N,4-dimethylbenzamide
CID 111912448
1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide (CID 166389998) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide is CN(Cc1ccc(F)c(Cl)c1)C(=O)c1ccc(N2CCN(C[C@H](O)CO)CC2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is BDSXCCAUJBRFEC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-25(13-16-2-7-21(24)20(23)12-16)22(30)17-3-5-18(6-4-17)27-10-8-26(9-11-27)14-19(29)15-28/h2-7,12,19,28-29H,8-11,13-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 435.93 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 166389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).