N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C28H35F3N6O4 — CID 46103356

IUPACN-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(C(=O)CCNC(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)CC2)c1
InChIInChI=1S/C28H35F3N6O4/c1-41-22-4-2-3-19(17-22)18-34-26(40)21-7-13-36(14-8-21)24(38)6-12-32-25(39)20-9-15-37(16-10-20)27-33-11-5-23(35-27)28(29,30)31/h2-5,11,17,20-21H,6-10,12-16,18H2,1H3,(H,32,39)(H,34,40)
InChIKeyLSOQZFYTPALOSX-UHFFFAOYSA-N
MW576.62 g/mol
LogP2.78
Rot. Bonds9

About N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 46103356) has the molecular formula C28H35F3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID46103356
Molecular FormulaC28H35F3N6O4
Molecular Weight576.62 g/mol
Exact Mass576.27
IUPAC NameN-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(C(=O)CCNC(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)CC2)c1
InChIInChI=1S/C28H35F3N6O4/c1-41-22-4-2-3-19(17-22)18-34-26(40)21-7-13-36(14-8-21)24(38)6-12-32-25(39)20-9-15-37(16-10-20)27-33-11-5-23(35-27)28(29,30)31/h2-5,11,17,20-21H,6-10,12-16,18H2,1H3,(H,32,39)(H,34,40)
InChIKeyLSOQZFYTPALOSX-UHFFFAOYSA-N
XLogP2.78
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 46103356) is N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(C(=O)CCNC(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)CC2)c1.
What is the InChIKey of N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is LSOQZFYTPALOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O4/c1-41-22-4-2-3-19(17-22)18-34-26(40)21-7-13-36(14-8-21)24(38)6-12-32-25(39)20-9-15-37(16-10-20)27-33-11-5-23(35-27)28(29,30)31/h2-5,11,17,20-21H,6-10,12-16,18H2,1H3,(H,32,39)(H,34,40).
What are the key properties of N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46103356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).