(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine

C25H33ClN4 — CID 170197918

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)CC1C1CC1
InChIInChI=1S/C25H33ClN4/c1-28-17-23(16-19-5-9-21(26)10-6-19)30(18-24(28)20-7-8-20)22-11-14-29(15-12-22)25-4-2-3-13-27-25/h2-6,9-10,13,20,22-24H,7-8,11-12,14-18H2,1H3/t23-,24?/m0/s1
InChIKeyZEGMFGOVGRAQAY-UXMRNZNESA-N
MW425.02 g/mol
LogP4.34
Rot. Bonds5

About (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine

(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (PubChem CID 170197918) has the molecular formula C25H33ClN4 and a molecular weight of 425.02 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
PubChem CID170197918
Molecular FormulaC25H33ClN4
Molecular Weight425.02 g/mol
Exact Mass424.24
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)CC1C1CC1
InChIInChI=1S/C25H33ClN4/c1-28-17-23(16-19-5-9-21(26)10-6-19)30(18-24(28)20-7-8-20)22-11-14-29(15-12-22)25-4-2-3-13-27-25/h2-6,9-10,13,20,22-24H,7-8,11-12,14-18H2,1H3/t23-,24?/m0/s1
InChIKeyZEGMFGOVGRAQAY-UXMRNZNESA-N
XLogP4.34
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 168679011
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride
CID 169042677
5-[(4-chlorophenyl)methyl]-2-(phenoxymethyl)-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 170198288
(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 175938419
4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine
CID 168678998
5-methyl-7-[(4-methylphenyl)methyl]-8-(1-pyridin-2-ylpiperidin-4-yl)-5,8-diazaspiro[3.5]nonane
CID 170200505
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 168678970
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
CID 168679072
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
CID 168679103
N-[(4-chlorophenyl)methyl]-N-methyl-1-pyridin-2-ylazetidin-3-amine
CID 146074522

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine (CID 170197918) is (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)CC1C1CC1.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
The InChIKey is ZEGMFGOVGRAQAY-UXMRNZNESA-N. The full InChI is InChI=1S/C25H33ClN4/c1-28-17-23(16-19-5-9-21(26)10-6-19)30(18-24(28)20-7-8-20)22-11-14-29(15-12-22)25-4-2-3-13-27-25/h2-6,9-10,13,20,22-24H,7-8,11-12,14-18H2,1H3/t23-,24?/m0/s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine?
(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine has a molecular weight of 425.02 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine is sourced from PubChem (CID 170197918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).