(4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide

C20H29F3N2O2 — CID 171054464

IUPAC(4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(CC1(C(F)(F)F)CC1)C(N)=O)N(C)C
InChIInChI=1S/C20H29F3N2O2/c1-12-7-16(26)8-13(2)17(12)10-15(25(3)4)9-14(18(24)27)11-19(5-6-19)20(21,22)23/h7-8,14-15,26H,5-6,9-11H2,1-4H3,(H2,24,27)/t14?,15-/m0/s1
InChIKeyJFRSSCYHFUULQR-LOACHALJSA-N
MW386.46 g/mol
LogP3.71
Rot. Bonds8

About (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide

(4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (PubChem CID 171054464) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
PubChem CID171054464
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name(4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(CC1(C(F)(F)F)CC1)C(N)=O)N(C)C
InChIInChI=1S/C20H29F3N2O2/c1-12-7-16(26)8-13(2)17(12)10-15(25(3)4)9-14(18(24)27)11-19(5-6-19)20(21,22)23/h7-8,14-15,26H,5-6,9-11H2,1-4H3,(H2,24,27)/t14?,15-/m0/s1
InChIKeyJFRSSCYHFUULQR-LOACHALJSA-N
XLogP3.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The IUPAC name of (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide (CID 171054464) is (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The canonical SMILES for (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is Cc1cc(O)cc(C)c1C[C@H](CC(CC1(C(F)(F)F)CC1)C(N)=O)N(C)C.
What is the InChIKey of (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
The InChIKey is JFRSSCYHFUULQR-LOACHALJSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-12-7-16(26)8-13(2)17(12)10-15(25(3)4)9-14(18(24)27)11-19(5-6-19)20(21,22)23/h7-8,14-15,26H,5-6,9-11H2,1-4H3,(H2,24,27)/t14?,15-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide?
(4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide has a molecular weight of 386.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-5-(4-hydroxy-2,6-dimethylphenyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pentanamide is sourced from PubChem (CID 171054464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).