N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C16H29F3N4O — CID 87005502

IUPACN-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CCN(CCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H29F3N4O/c1-14-3-8-21(9-4-14)10-5-20-15(24)23-7-2-6-22(11-12-23)13-16(17,18)19/h14H,2-13H2,1H3,(H,20,24)
InChIKeyVAFAOVQEMDEKCJ-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.00
Rot. Bonds4

About N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87005502) has the molecular formula C16H29F3N4O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87005502
Molecular FormulaC16H29F3N4O
Molecular Weight350.43 g/mol
Exact Mass350.23
IUPAC NameN-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CCN(CCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H29F3N4O/c1-14-3-8-21(9-4-14)10-5-20-15(24)23-7-2-6-22(11-12-23)13-16(17,18)19/h14H,2-13H2,1H3,(H,20,24)
InChIKeyVAFAOVQEMDEKCJ-UHFFFAOYSA-N
XLogP2.00
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87005502) is N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC1CCN(CCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VAFAOVQEMDEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O/c1-14-3-8-21(9-4-14)10-5-20-15(24)23-7-2-6-22(11-12-23)13-16(17,18)19/h14H,2-13H2,1H3,(H,20,24).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87005502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).