[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride

C32H44Cl2FN5O3 — CID 127052189

IUPAC[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIInChI=1S/C32H42FN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m0../s1
InChIKeyKTKFYLCCPOUIDU-ZXVJYWQYSA-N
MW636.64 g/mol
LogP4.47
Rot. Bonds6

About [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride

[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 127052189) has the molecular formula C32H44Cl2FN5O3 and a molecular weight of 636.64 g/mol. Its IUPAC name is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID127052189
Molecular FormulaC32H44Cl2FN5O3
Molecular Weight636.64 g/mol
Exact Mass635.28
IUPAC Name[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIInChI=1S/C32H42FN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m0../s1
InChIKeyKTKFYLCCPOUIDU-ZXVJYWQYSA-N
XLogP4.47
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride (CID 127052189) is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1.
What is the InChIKey of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is KTKFYLCCPOUIDU-ZXVJYWQYSA-N. The full InChI is InChI=1S/C32H42FN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m0../s1.
What are the key properties of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 636.64 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 127052189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).