N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

C19H32F3N5O3 — CID 160959508

IUPACN'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(CCN)Cc1cn[nH]c1C1CCC(N2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N5O.C2HF3O2/c1-21(7-6-18)13-15-12-19-20-17(15)14-2-4-16(5-3-14)22-8-10-23-11-9-22;3-2(4,5)1(6)7/h12,14,16H,2-11,13,18H2,1H3,(H,19,20);(H,6,7)
InChIKeySWVFUHGWCXXBAN-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.79
Rot. Bonds6

About N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 160959508) has the molecular formula C19H32F3N5O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID160959508
Molecular FormulaC19H32F3N5O3
Molecular Weight435.49 g/mol
Exact Mass435.25
IUPAC NameN'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(CCN)Cc1cn[nH]c1C1CCC(N2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N5O.C2HF3O2/c1-21(7-6-18)13-15-12-19-20-17(15)14-2-4-16(5-3-14)22-8-10-23-11-9-22;3-2(4,5)1(6)7/h12,14,16H,2-11,13,18H2,1H3,(H,19,20);(H,6,7)
InChIKeySWVFUHGWCXXBAN-UHFFFAOYSA-N
XLogP1.79
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 160959508) is N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is CN(CCN)Cc1cn[nH]c1C1CCC(N2CCOCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is SWVFUHGWCXXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.C2HF3O2/c1-21(7-6-18)13-15-12-19-20-17(15)14-2-4-16(5-3-14)22-8-10-23-11-9-22;3-2(4,5)1(6)7/h12,14,16H,2-11,13,18H2,1H3,(H,19,20);(H,6,7).
What are the key properties of N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 435.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160959508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).