[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate

C25H31F3N2O4 — CID 123816512

IUPAC[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2CC2(F)F)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H31F3N2O4/c26-19-3-1-17(2-4-19)21(31)18-8-13-30(14-9-18)12-7-16-5-10-24(11-6-16,23(29)33)34-22(32)20-15-25(20,27)28/h1-4,16,18,20H,5-15H2,(H2,29,33)
InChIKeyKAJDNDQMAIKVQW-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.72
Rot. Bonds8

About [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate

[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate (PubChem CID 123816512) has the molecular formula C25H31F3N2O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate
PubChem CID123816512
Molecular FormulaC25H31F3N2O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2CC2(F)F)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H31F3N2O4/c26-19-3-1-17(2-4-19)21(31)18-8-13-30(14-9-18)12-7-16-5-10-24(11-6-16,23(29)33)34-22(32)20-15-25(20,27)28/h1-4,16,18,20H,5-15H2,(H2,29,33)
InChIKeyKAJDNDQMAIKVQW-UHFFFAOYSA-N
XLogP3.72
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate (CID 123816512) is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate is NC(=O)C1(OC(=O)C2CC2(F)F)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is KAJDNDQMAIKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4/c26-19-3-1-17(2-4-19)21(31)18-8-13-30(14-9-18)12-7-16-5-10-24(11-6-16,23(29)33)34-22(32)20-15-25(20,27)28/h1-4,16,18,20H,5-15H2,(H2,29,33).
What are the key properties of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate?
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 123816512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).