(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

C27H31F3N2O3 — CID 14485436

IUPAC(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESC[C@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NC[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C27H31F3N2O3/c1-19(7-2-5-12-26(34)32-22-15-13-21(14-16-22)27(28,29)30)31-17-23(33)18-35-25-11-6-9-20-8-3-4-10-24(20)25/h3-4,6,8-11,13-16,19,23,31,33H,2,5,7,12,17-18H2,1H3,(H,32,34)/t19-,23-/m1/s1
InChIKeyMZPZPLOHGVBKAT-AUSIDOKSSA-N
MW488.55 g/mol
LogP5.78
Rot. Bonds12

About (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide (PubChem CID 14485436) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide.

Molecular Properties

Compound Name(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
PubChem CID14485436
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESC[C@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NC[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C27H31F3N2O3/c1-19(7-2-5-12-26(34)32-22-15-13-21(14-16-22)27(28,29)30)31-17-23(33)18-35-25-11-6-9-20-8-3-4-10-24(20)25/h3-4,6,8-11,13-16,19,23,31,33H,2,5,7,12,17-18H2,1H3,(H,32,34)/t19-,23-/m1/s1
InChIKeyMZPZPLOHGVBKAT-AUSIDOKSSA-N
XLogP5.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-N-(4-methylphenyl)pentanamide
CID 54400739
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 18599941
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 18599940
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid
CID 70496276
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
1-chloroethyl 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropanoate
CID 70405843
methyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578577

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The IUPAC name of (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide (CID 14485436) is (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide.
What is the SMILES notation for (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The canonical SMILES for (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide is C[C@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NC[C@@H](O)COc1cccc2ccccc12.
What is the InChIKey of (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The InChIKey is MZPZPLOHGVBKAT-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-19(7-2-5-12-26(34)32-22-15-13-21(14-16-22)27(28,29)30)31-17-23(33)18-35-25-11-6-9-20-8-3-4-10-24(20)25/h3-4,6,8-11,13-16,19,23,31,33H,2,5,7,12,17-18H2,1H3,(H,32,34)/t19-,23-/m1/s1.
What are the key properties of (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
(6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide has a molecular weight of 488.55 g/mol, XLogP of 5.78, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide is sourced from PubChem (CID 14485436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).