N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one

C37H59F3N4O3 — CID 144968522

IUPACN-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one
SMILESCC(N)c1ccccc1.CCCCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.CCNC(C)C.CN1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22F3NO.C8H11N.C7H13NO2.C5H13N/c1-2-3-4-16(22)21-11-9-14(10-12-21)13-5-7-15(8-6-13)17(18,19)20;1-7(9)8-5-3-2-4-6-8;1-8-4-2-6(3-5-8)7(9)10;1-4-6-5(2)3/h5-8,14H,2-4,9-12H2,1H3;2-7H,9H2,1H3;6H,2-5H2,1H3,(H,9,10);5-6H,4H2,1-3H3
InChIKeyVKYWAMLMWWRPJD-UHFFFAOYSA-N
MW664.90 g/mol
LogP7.72
Rot. Bonds8

About N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one

N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one (PubChem CID 144968522) has the molecular formula C37H59F3N4O3 and a molecular weight of 664.90 g/mol. Its IUPAC name is N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound NameN-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one
PubChem CID144968522
Molecular FormulaC37H59F3N4O3
Molecular Weight664.90 g/mol
Exact Mass664.45
IUPAC NameN-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one
SMILESCC(N)c1ccccc1.CCCCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.CCNC(C)C.CN1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22F3NO.C8H11N.C7H13NO2.C5H13N/c1-2-3-4-16(22)21-11-9-14(10-12-21)13-5-7-15(8-6-13)17(18,19)20;1-7(9)8-5-3-2-4-6-8;1-8-4-2-6(3-5-8)7(9)10;1-4-6-5(2)3/h5-8,14H,2-4,9-12H2,1H3;2-7H,9H2,1H3;6H,2-5H2,1H3,(H,9,10);5-6H,4H2,1-3H3
InChIKeyVKYWAMLMWWRPJD-UHFFFAOYSA-N
XLogP7.72
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one (CID 144968522) is N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one is CC(N)c1ccccc1.CCCCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.CCNC(C)C.CN1CCC(C(=O)O)CC1.
What is the InChIKey of N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one?
The InChIKey is VKYWAMLMWWRPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO.C8H11N.C7H13NO2.C5H13N/c1-2-3-4-16(22)21-11-9-14(10-12-21)13-5-7-15(8-6-13)17(18,19)20;1-7(9)8-5-3-2-4-6-8;1-8-4-2-6(3-5-8)7(9)10;1-4-6-5(2)3/h5-8,14H,2-4,9-12H2,1H3;2-7H,9H2,1H3;6H,2-5H2,1H3,(H,9,10);5-6H,4H2,1-3H3.
What are the key properties of N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one?
N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one has a molecular weight of 664.90 g/mol, XLogP of 7.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylpropan-2-amine;1-methylpiperidine-4-carboxylic acid;1-phenylethanamine;1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 144968522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).