(3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

C37H41F4N5O5 — CID 163445688

IUPAC(3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(C(=O)N3CCC(C4CCN(c5ccc(N[C@@H]6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C37H41F4N5O5/c1-21-22(2)35(49)44(3)20-28(21)25-4-6-27(32(18-25)51-37(39,40)41)36(50)46-16-12-24(13-17-46)23-10-14-45(15-11-23)31-8-5-26(19-29(31)38)42-30-7-9-33(47)43-34(30)48/h4-6,8,18-20,23-24,30,42H,7,9-17H2,1-3H3,(H,43,47,48)/t30-/m1/s1
InChIKeyBCHRYRRADPJFSM-SSEXGKCCSA-N
MW711.76 g/mol
LogP5.69
Rot. Bonds7

About (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

(3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 163445688) has the molecular formula C37H41F4N5O5 and a molecular weight of 711.76 g/mol. Its IUPAC name is (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID163445688
Molecular FormulaC37H41F4N5O5
Molecular Weight711.76 g/mol
Exact Mass711.30
IUPAC Name(3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCc1c(-c2ccc(C(=O)N3CCC(C4CCN(c5ccc(N[C@@H]6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C
InChIInChI=1S/C37H41F4N5O5/c1-21-22(2)35(49)44(3)20-28(21)25-4-6-27(32(18-25)51-37(39,40)41)36(50)46-16-12-24(13-17-46)23-10-14-45(15-11-23)31-8-5-26(19-29(31)38)42-30-7-9-33(47)43-34(30)48/h4-6,8,18-20,23-24,30,42H,7,9-17H2,1-3H3,(H,43,47,48)/t30-/m1/s1
InChIKeyBCHRYRRADPJFSM-SSEXGKCCSA-N
XLogP5.69
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 163445688) is (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(C(=O)N3CCC(C4CCN(c5ccc(N[C@@H]6CCC(=O)NC6=O)cc5F)CC4)CC3)c(OC(F)(F)F)c2)cn(C)c(=O)c1C.
What is the InChIKey of (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is BCHRYRRADPJFSM-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H41F4N5O5/c1-21-22(2)35(49)44(3)20-28(21)25-4-6-27(32(18-25)51-37(39,40)41)36(50)46-16-12-24(13-17-46)23-10-14-45(15-11-23)31-8-5-26(19-29(31)38)42-30-7-9-33(47)43-34(30)48/h4-6,8,18-20,23-24,30,42H,7,9-17H2,1-3H3,(H,43,47,48)/t30-/m1/s1.
What are the key properties of (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
(3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 711.76 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-fluoro-4-[4-[1-[2-(trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163445688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).