N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

C29H40F3NO9 — CID 21153446

IUPACN,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCCN(CC)CCCC(C)OC(c1ccccc1)c1cccc(C(F)(F)F)c1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30F3NO.C6H8O7.H2O/c1-4-27(5-2)16-10-11-18(3)28-22(19-12-7-6-8-13-19)20-14-9-15-21(17-20)23(24,25)26;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-9,12-15,17-18,22H,4-5,10-11,16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyBJJJNTFYYLGNGU-UHFFFAOYSA-N
MW603.63 g/mol
LogP4.25
Rot. Bonds15

About N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (PubChem CID 21153446) has the molecular formula C29H40F3NO9 and a molecular weight of 603.63 g/mol. Its IUPAC name is N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.

Molecular Properties

Compound NameN,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
PubChem CID21153446
Molecular FormulaC29H40F3NO9
Molecular Weight603.63 g/mol
Exact Mass603.27
IUPAC NameN,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCCN(CC)CCCC(C)OC(c1ccccc1)c1cccc(C(F)(F)F)c1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30F3NO.C6H8O7.H2O/c1-4-27(5-2)16-10-11-18(3)28-22(19-12-7-6-8-13-19)20-14-9-15-21(17-20)23(24,25)26;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-9,12-15,17-18,22H,4-5,10-11,16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyBJJJNTFYYLGNGU-UHFFFAOYSA-N
XLogP4.25
TPSA176.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117066920
1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 3064935
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine
CID 173414314
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
N-[5-(diethylamino)pentan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46082931
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
CID 57354248
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
CID 18677910
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
N-ethyl-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 95571773

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The IUPAC name of N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (CID 21153446) is N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.
What is the SMILES notation for N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The canonical SMILES for N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is CCN(CC)CCCC(C)OC(c1ccccc1)c1cccc(C(F)(F)F)c1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The InChIKey is BJJJNTFYYLGNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO.C6H8O7.H2O/c1-4-27(5-2)16-10-11-18(3)28-22(19-12-7-6-8-13-19)20-14-9-15-21(17-20)23(24,25)26;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-9,12-15,17-18,22H,4-5,10-11,16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2.
What are the key properties of N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate has a molecular weight of 603.63 g/mol, XLogP of 4.25, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is sourced from PubChem (CID 21153446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).