N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide

C32H36ClFN4O3 — CID 133115141

IUPACN-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESO=C(CC[C@@H]1CN(Cc2ccccc2Cl)CC[C@@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C32H36ClFN4O3/c33-26-6-2-1-5-23(26)20-36-14-13-28(37-15-17-38(18-16-37)29-8-4-3-7-27(29)34)24(21-36)9-12-32(39)35-25-10-11-30-31(19-25)41-22-40-30/h1-8,10-11,19,24,28H,9,12-18,20-22H2,(H,35,39)/t24-,28+/m1/s1
InChIKeyLWTTXYYJPMWWEB-YWEHKCAJSA-N
MW579.12 g/mol
LogP5.64
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 133115141) has the molecular formula C32H36ClFN4O3 and a molecular weight of 579.12 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID133115141
Molecular FormulaC32H36ClFN4O3
Molecular Weight579.12 g/mol
Exact Mass578.25
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESO=C(CC[C@@H]1CN(Cc2ccccc2Cl)CC[C@@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C32H36ClFN4O3/c33-26-6-2-1-5-23(26)20-36-14-13-28(37-15-17-38(18-16-37)29-8-4-3-7-27(29)34)24(21-36)9-12-32(39)35-25-10-11-30-31(19-25)41-22-40-30/h1-8,10-11,19,24,28H,9,12-18,20-22H2,(H,35,39)/t24-,28+/m1/s1
InChIKeyLWTTXYYJPMWWEB-YWEHKCAJSA-N
XLogP5.64
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-(3-fluorophenyl)propanamide
CID 29216229
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 45248346
N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 43923163
(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 93491855
3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 133115141) is N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide is O=C(CC[C@@H]1CN(Cc2ccccc2Cl)CC[C@@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is LWTTXYYJPMWWEB-YWEHKCAJSA-N. The full InChI is InChI=1S/C32H36ClFN4O3/c33-26-6-2-1-5-23(26)20-36-14-13-28(37-15-17-38(18-16-37)29-8-4-3-7-27(29)34)24(21-36)9-12-32(39)35-25-10-11-30-31(19-25)41-22-40-30/h1-8,10-11,19,24,28H,9,12-18,20-22H2,(H,35,39)/t24-,28+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 579.12 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 133115141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).