[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone

C33H41F4N5O3 — CID 127050698

IUPAC[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C33H41F4N5O3/c34-26-17-24(18-27(20-26)40-11-9-38-10-12-40)32(44)42-15-13-41(14-16-42)31(43)23-3-6-30(45-28-7-8-39-21-28)29(19-23)22-1-4-25(5-2-22)33(35,36)37/h3,6,17-20,22,25,28,38-39H,1-2,4-5,7-16,21H2/t22?,25?,28-/m0/s1
InChIKeyPUCMORRWCRZFPX-XUYPSIEWSA-N
MW631.72 g/mol
LogP4.41
Rot. Bonds6

About [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone

[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone (PubChem CID 127050698) has the molecular formula C33H41F4N5O3 and a molecular weight of 631.72 g/mol. Its IUPAC name is [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone
PubChem CID127050698
Molecular FormulaC33H41F4N5O3
Molecular Weight631.72 g/mol
Exact Mass631.31
IUPAC Name[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C33H41F4N5O3/c34-26-17-24(18-27(20-26)40-11-9-38-10-12-40)32(44)42-15-13-41(14-16-42)31(43)23-3-6-30(45-28-7-8-39-21-28)29(19-23)22-1-4-25(5-2-22)33(35,36)37/h3,6,17-20,22,25,28,38-39H,1-2,4-5,7-16,21H2/t22?,25?,28-/m0/s1
InChIKeyPUCMORRWCRZFPX-XUYPSIEWSA-N
XLogP4.41
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.72
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone?
The IUPAC name of [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone (CID 127050698) is [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone.
What is the SMILES notation for [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone?
The canonical SMILES for [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone is O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1.
What is the InChIKey of [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone?
The InChIKey is PUCMORRWCRZFPX-XUYPSIEWSA-N. The full InChI is InChI=1S/C33H41F4N5O3/c34-26-17-24(18-27(20-26)40-11-9-38-10-12-40)32(44)42-15-13-41(14-16-42)31(43)23-3-6-30(45-28-7-8-39-21-28)29(19-23)22-1-4-25(5-2-22)33(35,36)37/h3,6,17-20,22,25,28,38-39H,1-2,4-5,7-16,21H2/t22?,25?,28-/m0/s1.
What are the key properties of [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone?
[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone has a molecular weight of 631.72 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone is sourced from PubChem (CID 127050698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).