[(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone

C35H46Cl4N6O2 — CID 69129036

IUPAC[(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.O=C([C@H]1CCCN(C2CC2)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H25Cl2N3O.C16H21Cl2N3O/c20-17-6-5-16(12-18(17)21)22-8-10-23(11-9-22)19(25)14-2-1-7-24(13-14)15-3-4-15;17-14-4-3-13(10-15(14)18)20-6-8-21(9-7-20)16(22)12-2-1-5-19-11-12/h5-6,12,14-15H,1-4,7-11,13H2;3-4,10,12,19H,1-2,5-9,11H2/t14-;/m0./s1
InChIKeyFHPNUSIUBYVIMJ-UQKRIMTDSA-N
MW724.61 g/mol
LogP6.16
Rot. Bonds5

About [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone

[(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone (PubChem CID 69129036) has the molecular formula C35H46Cl4N6O2 and a molecular weight of 724.61 g/mol. Its IUPAC name is [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone
PubChem CID69129036
Molecular FormulaC35H46Cl4N6O2
Molecular Weight724.61 g/mol
Exact Mass722.24
IUPAC Name[(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.O=C([C@H]1CCCN(C2CC2)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H25Cl2N3O.C16H21Cl2N3O/c20-17-6-5-16(12-18(17)21)22-8-10-23(11-9-22)19(25)14-2-1-7-24(13-14)15-3-4-15;17-14-4-3-13(10-15(14)18)20-6-8-21(9-7-20)16(22)12-2-1-5-19-11-12/h5-6,12,14-15H,1-4,7-11,13H2;3-4,10,12,19H,1-2,5-9,11H2/t14-;/m0./s1
InChIKeyFHPNUSIUBYVIMJ-UQKRIMTDSA-N
XLogP6.16
TPSA62.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone with MolForge

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119827676
[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperazin-2-ylmethanone;dihydrochloride
CID 67158369
[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperazin-2-ylmethanone;ethane
CID 143492010
[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119887289
(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
[(3S)-piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 81129587
N-(azepan-4-yl)-4-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 167917066
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119858316
[2-(3,4-dichlorophenyl)morpholin-4-yl]-piperidin-3-ylmethanone
CID 119315643
(4-cyclopentyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119871577
tert-butyl (2R)-4-cyclopropyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 59846115

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone?
The IUPAC name of [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone (CID 69129036) is [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone.
What is the SMILES notation for [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone?
The canonical SMILES for [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone is O=C(C1CCCNC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.O=C([C@H]1CCCN(C2CC2)C1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone?
The InChIKey is FHPNUSIUBYVIMJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H25Cl2N3O.C16H21Cl2N3O/c20-17-6-5-16(12-18(17)21)22-8-10-23(11-9-22)19(25)14-2-1-7-24(13-14)15-3-4-15;17-14-4-3-13(10-15(14)18)20-6-8-21(9-7-20)16(22)12-2-1-5-19-11-12/h5-6,12,14-15H,1-4,7-11,13H2;3-4,10,12,19H,1-2,5-9,11H2/t14-;/m0./s1.
What are the key properties of [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone?
[(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone has a molecular weight of 724.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-cyclopropylpiperidin-3-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone;[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 69129036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).