[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone

C32H40F3N5O3 — CID 127048737

IUPAC[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C32H40F3N5O3/c33-25-17-24(18-26(20-25)38-11-9-36-10-12-38)31(42)40-15-13-39(14-16-40)30(41)23-1-2-29(43-27-5-8-37-21-27)28(19-23)22-3-6-32(34,35)7-4-22/h1-2,17-20,22,27,36-37H,3-16,21H2/t27-/m0/s1
InChIKeyZGIGDPVEUDPANG-MHZLTWQESA-N
MW599.70 g/mol
LogP3.87
Rot. Bonds6

About [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone

[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone (PubChem CID 127048737) has the molecular formula C32H40F3N5O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
PubChem CID127048737
Molecular FormulaC32H40F3N5O3
Molecular Weight599.70 g/mol
Exact Mass599.31
IUPAC Name[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C32H40F3N5O3/c33-25-17-24(18-26(20-25)38-11-9-36-10-12-38)31(42)40-15-13-39(14-16-40)30(41)23-1-2-29(43-27-5-8-37-21-27)28(19-23)22-3-6-32(34,35)7-4-22/h1-2,17-20,22,27,36-37H,3-16,21H2/t27-/m0/s1
InChIKeyZGIGDPVEUDPANG-MHZLTWQESA-N
XLogP3.87
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 162446133
1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 166087233
[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
CID 127053084
[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone
CID 166087219
[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 130471539
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 146561612
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
CID 130471567
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
CID 166087343
4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
CID 130471589
2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 146484887
2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride
CID 166087345

Frequently Asked Questions

What is the IUPAC name of [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone (CID 127048737) is [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone is O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1.
What is the InChIKey of [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is ZGIGDPVEUDPANG-MHZLTWQESA-N. The full InChI is InChI=1S/C32H40F3N5O3/c33-25-17-24(18-26(20-25)38-11-9-36-10-12-38)31(42)40-15-13-39(14-16-40)30(41)23-1-2-29(43-27-5-8-37-21-27)28(19-23)22-3-6-32(34,35)7-4-22/h1-2,17-20,22,27,36-37H,3-16,21H2/t27-/m0/s1.
What are the key properties of [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone?
[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 599.70 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 127048737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).