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

C30H40ClFN4O — CID 28740083

IUPAC3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
SMILESO=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCC1
InChIInChI=1S/C30H40ClFN4O/c31-25-12-9-23(10-13-25)21-34-16-15-28(24(22-34)11-14-30(37)33-26-5-1-2-6-26)35-17-19-36(20-18-35)29-8-4-3-7-27(29)32/h3-4,7-10,12-13,24,26,28H,1-2,5-6,11,14-22H2,(H,33,37)/t24-,28+/m0/s1
InChIKeyKMAHMXCXAXIGGA-RBJSKKJNSA-N
MW527.13 g/mol
LogP5.33
Rot. Bonds8

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

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide (PubChem CID 28740083) has the molecular formula C30H40ClFN4O and a molecular weight of 527.13 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
PubChem CID28740083
Molecular FormulaC30H40ClFN4O
Molecular Weight527.13 g/mol
Exact Mass526.29
IUPAC Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
SMILESO=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCC1
InChIInChI=1S/C30H40ClFN4O/c31-25-12-9-23(10-13-25)21-34-16-15-28(24(22-34)11-14-30(37)33-26-5-1-2-6-26)35-17-19-36(20-18-35)29-8-4-3-7-27(29)32/h3-4,7-10,12-13,24,26,28H,1-2,5-6,11,14-22H2,(H,33,37)/t24-,28+/m0/s1
InChIKeyKMAHMXCXAXIGGA-RBJSKKJNSA-N
XLogP5.33
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.13
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828
N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 56857665
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
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
N-cyclohexyl-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 859123
N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 45176062
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
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-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
CID 29087467
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 133122430

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide?
The IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide (CID 28740083) is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide is O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCC1.
What is the InChIKey of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide?
The InChIKey is KMAHMXCXAXIGGA-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H40ClFN4O/c31-25-12-9-23(10-13-25)21-34-16-15-28(24(22-34)11-14-30(37)33-26-5-1-2-6-26)35-17-19-36(20-18-35)29-8-4-3-7-27(29)32/h3-4,7-10,12-13,24,26,28H,1-2,5-6,11,14-22H2,(H,33,37)/t24-,28+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide?
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide has a molecular weight of 527.13 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide is sourced from PubChem (CID 28740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).