(3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine

C24H31F6N3O — CID 88951208

IUPAC(3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine
SMILESCCCCCCOCC[C@@H](CCNCc1cnc(C(F)(F)F)c(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C24H31F6N3O/c1-2-3-4-7-13-34-14-10-19(21-8-5-6-11-32-21)9-12-31-16-18-15-20(23(25,26)27)22(33-17-18)24(28,29)30/h5-6,8,11,15,17,19,31H,2-4,7,9-10,12-14,16H2,1H3/t19-/m1/s1
InChIKeyNQQKJIOKGOQZJY-LJQANCHMSA-N
MW491.52 g/mol
LogP6.76
Rot. Bonds14

About (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine

(3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine (PubChem CID 88951208) has the molecular formula C24H31F6N3O and a molecular weight of 491.52 g/mol. Its IUPAC name is (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine.

Molecular Properties

Compound Name(3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine
PubChem CID88951208
Molecular FormulaC24H31F6N3O
Molecular Weight491.52 g/mol
Exact Mass491.24
IUPAC Name(3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine
SMILESCCCCCCOCC[C@@H](CCNCc1cnc(C(F)(F)F)c(C(F)(F)F)c1)c1ccccn1
InChIInChI=1S/C24H31F6N3O/c1-2-3-4-7-13-34-14-10-19(21-8-5-6-11-32-21)9-12-31-16-18-15-20(23(25,26)27)22(33-17-18)24(28,29)30/h5-6,8,11,15,17,19,31H,2-4,7,9-10,12-14,16H2,1H3/t19-/m1/s1
InChIKeyNQQKJIOKGOQZJY-LJQANCHMSA-N
XLogP6.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-tridecan-6-ylpyridine
CID 139295924
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
2-decan-4-ylpyridine
CID 67882797
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
2-pentadecan-3-ylpyridine;hydrochloride
CID 175583895
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
1-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 115002956
5-[(3-butoxypropylamino)methyl]pyrimidin-2-amine
CID 102536146
N-benzyl-6-[2-(2-pyridin-2-ylethoxy)ethoxy]hexan-1-amine
CID 23045269
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
N-[(3-chlorophenyl)methyl]-2-undecoxyethanamine
CID 22091512

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine?
The IUPAC name of (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine (CID 88951208) is (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine.
What is the SMILES notation for (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine?
The canonical SMILES for (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine is CCCCCCOCC[C@@H](CCNCc1cnc(C(F)(F)F)c(C(F)(F)F)c1)c1ccccn1.
What is the InChIKey of (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine?
The InChIKey is NQQKJIOKGOQZJY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31F6N3O/c1-2-3-4-7-13-34-14-10-19(21-8-5-6-11-32-21)9-12-31-16-18-15-20(23(25,26)27)22(33-17-18)24(28,29)30/h5-6,8,11,15,17,19,31H,2-4,7,9-10,12-14,16H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine?
(3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine has a molecular weight of 491.52 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5,6-bis(trifluoromethyl)-3-pyridinyl]methyl]-5-hexoxy-3-pyridin-2-ylpentan-1-amine is sourced from PubChem (CID 88951208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).