(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone

C32H40F4N6O3 — CID 130471547

IUPAC(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C32H40F4N6O3/c33-25-15-22(16-26(18-25)40-9-7-37-8-10-40)30(43)41-11-13-42(14-12-41)31(44)23-17-28(21-1-3-24(4-2-21)32(34,35)36)29(39-19-23)45-27-5-6-38-20-27/h15-19,21,24,27,37-38H,1-14,20H2/t21?,24?,27-/m0/s1
InChIKeyBTOGWOYCYFKWIY-CGYPVTCASA-N
MW632.70 g/mol
LogP3.81
Rot. Bonds6

About (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone

(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 130471547) has the molecular formula C32H40F4N6O3 and a molecular weight of 632.70 g/mol. Its IUPAC name is (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID130471547
Molecular FormulaC32H40F4N6O3
Molecular Weight632.70 g/mol
Exact Mass632.31
IUPAC Name(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
InChIInChI=1S/C32H40F4N6O3/c33-25-15-22(16-26(18-25)40-9-7-37-8-10-40)30(43)41-11-13-42(14-12-41)31(44)23-17-28(21-1-3-24(4-2-21)32(34,35)36)29(39-19-23)45-27-5-6-38-20-27/h15-19,21,24,27,37-38H,1-14,20H2/t21?,24?,27-/m0/s1
InChIKeyBTOGWOYCYFKWIY-CGYPVTCASA-N
XLogP3.81
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone (CID 130471547) is (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone is O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1.
What is the InChIKey of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is BTOGWOYCYFKWIY-CGYPVTCASA-N. The full InChI is InChI=1S/C32H40F4N6O3/c33-25-15-22(16-26(18-25)40-9-7-37-8-10-40)30(43)41-11-13-42(14-12-41)31(44)23-17-28(21-1-3-24(4-2-21)32(34,35)36)29(39-19-23)45-27-5-6-38-20-27/h15-19,21,24,27,37-38H,1-14,20H2/t21?,24?,27-/m0/s1.
What are the key properties of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone?
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 632.70 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-piperazin-1-ylphenyl)-[4-[6-[(3S)-pyrrolidin-3-yl]oxy-5-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 130471547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).