[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone

C34H35F6N3O3 — CID 87502508

IUPAC[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCC2(CC1)CCN([C@H]1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)C1)C2
InChIInChI=1S/C34H35F6N3O3/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)31(45)43-11-6-28(20-29(43)16-23-4-2-1-3-5-23)42-14-10-32(22-42)8-12-41(13-9-32)30(44)24-7-15-46-21-24/h1-5,7,15,17-19,21,28-29H,6,8-14,16,20,22H2/t28-,29-/m0/s1
InChIKeyQXGFLRXORSUYCC-VMPREFPWSA-N
MW647.66 g/mol
LogP7.16
Rot. Bonds5

About [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone

[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone (PubChem CID 87502508) has the molecular formula C34H35F6N3O3 and a molecular weight of 647.66 g/mol. Its IUPAC name is [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
PubChem CID87502508
Molecular FormulaC34H35F6N3O3
Molecular Weight647.66 g/mol
Exact Mass647.26
IUPAC Name[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCC2(CC1)CCN([C@H]1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)C1)C2
InChIInChI=1S/C34H35F6N3O3/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)31(45)43-11-6-28(20-29(43)16-23-4-2-1-3-5-23)42-14-10-32(22-42)8-12-41(13-9-32)30(44)24-7-15-46-21-24/h1-5,7,15,17-19,21,28-29H,6,8-14,16,20,22H2/t28-,29-/m0/s1
InChIKeyQXGFLRXORSUYCC-VMPREFPWSA-N
XLogP7.16
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone?
The IUPAC name of [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone (CID 87502508) is [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone?
The canonical SMILES for [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCC2(CC1)CCN([C@H]1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)C1)C2.
What is the InChIKey of [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone?
The InChIKey is QXGFLRXORSUYCC-VMPREFPWSA-N. The full InChI is InChI=1S/C34H35F6N3O3/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)31(45)43-11-6-28(20-29(43)16-23-4-2-1-3-5-23)42-14-10-32(22-42)8-12-41(13-9-32)30(44)24-7-15-46-21-24/h1-5,7,15,17-19,21,28-29H,6,8-14,16,20,22H2/t28-,29-/m0/s1.
What are the key properties of [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone?
[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone has a molecular weight of 647.66 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 87502508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).