N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide

C23H31F3N2O3 — CID 67290926

IUPACN,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide
SMILESCCCCc1cc(C(=O)N(CCCC)[C@H](C)c2ccc(OCC(F)(F)F)cn2)c(C)o1
InChIInChI=1S/C23H31F3N2O3/c1-5-7-9-18-13-20(17(4)31-18)22(29)28(12-8-6-2)16(3)21-11-10-19(14-27-21)30-15-23(24,25)26/h10-11,13-14,16H,5-9,12,15H2,1-4H3/t16-/m1/s1
InChIKeyHJHMEKXZAAKORD-MRXNPFEDSA-N
MW440.51 g/mol
LogP6.27
Rot. Bonds11

About N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide

N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide (PubChem CID 67290926) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound NameN,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide
PubChem CID67290926
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC NameN,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide
SMILESCCCCc1cc(C(=O)N(CCCC)[C@H](C)c2ccc(OCC(F)(F)F)cn2)c(C)o1
InChIInChI=1S/C23H31F3N2O3/c1-5-7-9-18-13-20(17(4)31-18)22(29)28(12-8-6-2)16(3)21-11-10-19(14-27-21)30-15-23(24,25)26/h10-11,13-14,16H,5-9,12,15H2,1-4H3/t16-/m1/s1
InChIKeyHJHMEKXZAAKORD-MRXNPFEDSA-N
XLogP6.27
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
The IUPAC name of N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide (CID 67290926) is N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide.
What is the SMILES notation for N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
The canonical SMILES for N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide is CCCCc1cc(C(=O)N(CCCC)[C@H](C)c2ccc(OCC(F)(F)F)cn2)c(C)o1.
What is the InChIKey of N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
The InChIKey is HJHMEKXZAAKORD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-5-7-9-18-13-20(17(4)31-18)22(29)28(12-8-6-2)16(3)21-11-10-19(14-27-21)30-15-23(24,25)26/h10-11,13-14,16H,5-9,12,15H2,1-4H3/t16-/m1/s1.
What are the key properties of N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide?
N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dibutyl-2-methyl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 67290926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).