(6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide

C19H25F3N4O — CID 6604743

IUPAC(6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESC[C@@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1cnc[nH]1
InChIInChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyPMKJGGBYYNEYPA-AWEZNQCLSA-N
MW382.43 g/mol
LogP4.15
Rot. Bonds10

About (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide

(6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide (PubChem CID 6604743) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide.

Molecular Properties

Compound Name(6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide
PubChem CID6604743
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name(6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide
SMILESC[C@@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1cnc[nH]1
InChIInChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyPMKJGGBYYNEYPA-AWEZNQCLSA-N
XLogP4.15
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The IUPAC name of (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide (CID 6604743) is (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide.
What is the SMILES notation for (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The canonical SMILES for (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide is C[C@@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1cnc[nH]1.
What is the InChIKey of (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
The InChIKey is PMKJGGBYYNEYPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide?
(6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide has a molecular weight of 382.43 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide is sourced from PubChem (CID 6604743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).