tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone

C37H46F2N4O4 — CID 159713845

IUPACtert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccnc1)CN1CCC(C(=O)c2ccc(F)cc2)CC1.O=C(c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C25H32FN3O3.C12H14FNO/c1-25(2,3)32-24(31)28-22(15-18-5-4-12-27-16-18)17-29-13-10-20(11-14-29)23(30)19-6-8-21(26)9-7-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-9,12,16,20,22H,10-11,13-15,17H2,1-3H3,(H,28,31);1-4,10,14H,5-8H2/t22-;/m1./s1
InChIKeyMZEGSVPKPUOVNN-VZYDHVRKSA-N
MW648.80 g/mol
LogP6.26
Rot. Bonds9

About tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone

tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone (PubChem CID 159713845) has the molecular formula C37H46F2N4O4 and a molecular weight of 648.80 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone
PubChem CID159713845
Molecular FormulaC37H46F2N4O4
Molecular Weight648.80 g/mol
Exact Mass648.35
IUPAC Nametert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cccnc1)CN1CCC(C(=O)c2ccc(F)cc2)CC1.O=C(c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C25H32FN3O3.C12H14FNO/c1-25(2,3)32-24(31)28-22(15-18-5-4-12-27-16-18)17-29-13-10-20(11-14-29)23(30)19-6-8-21(26)9-7-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-9,12,16,20,22H,10-11,13-15,17H2,1-3H3,(H,28,31);1-4,10,14H,5-8H2/t22-;/m1./s1
InChIKeyMZEGSVPKPUOVNN-VZYDHVRKSA-N
XLogP6.26
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone (CID 159713845) is tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone is CC(C)(C)OC(=O)N[C@H](Cc1cccnc1)CN1CCC(C(=O)c2ccc(F)cc2)CC1.O=C(c1ccc(F)cc1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone?
The InChIKey is MZEGSVPKPUOVNN-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H32FN3O3.C12H14FNO/c1-25(2,3)32-24(31)28-22(15-18-5-4-12-27-16-18)17-29-13-10-20(11-14-29)23(30)19-6-8-21(26)9-7-19;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h4-9,12,16,20,22H,10-11,13-15,17H2,1-3H3,(H,28,31);1-4,10,14H,5-8H2/t22-;/m1./s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone?
tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone has a molecular weight of 648.80 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 159713845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).