N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide

C20H30F3N5O — CID 24736981

IUPACN-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H30F3N5O/c1-2-24-19(29)28-9-3-8-27(12-13-28)17-6-10-26(11-7-17)15-16-4-5-18(25-14-16)20(21,22)23/h4-5,14,17H,2-3,6-13,15H2,1H3,(H,24,29)
InChIKeyCZZVGSXXCMCDIU-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.80
Rot. Bonds4

About N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide

N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 24736981) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID24736981
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC NameN-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H30F3N5O/c1-2-24-19(29)28-9-3-8-27(12-13-28)17-6-10-26(11-7-17)15-16-4-5-18(25-14-16)20(21,22)23/h4-5,14,17H,2-3,6-13,15H2,1H3,(H,24,29)
InChIKeyCZZVGSXXCMCDIU-UHFFFAOYSA-N
XLogP2.80
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide (CID 24736981) is N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is CZZVGSXXCMCDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-2-24-19(29)28-9-3-8-27(12-13-28)17-6-10-26(11-7-17)15-16-4-5-18(25-14-16)20(21,22)23/h4-5,14,17H,2-3,6-13,15H2,1H3,(H,24,29).
What are the key properties of N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24736981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).