N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide

C26H31F6N3O2 — CID 165405268

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C26H31F6N3O2/c1-15-9-19(36)10-16(2)20(15)11-18(35(3)4)14-34-23(37)12-21(24(7-8-24)26(30,31)32)17-5-6-22(33-13-17)25(27,28)29/h5-6,9-10,13,18,21,36H,7-8,11-12,14H2,1-4H3,(H,34,37)/t18-,21?/m0/s1
InChIKeyJNVOCIKNIDNSDA-YMXDCFFPSA-N
MW531.54 g/mol
LogP5.53
Rot. Bonds9

About N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide

N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 165405268) has the molecular formula C26H31F6N3O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
PubChem CID165405268
Molecular FormulaC26H31F6N3O2
Molecular Weight531.54 g/mol
Exact Mass531.23
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C26H31F6N3O2/c1-15-9-19(36)10-16(2)20(15)11-18(35(3)4)14-34-23(37)12-21(24(7-8-24)26(30,31)32)17-5-6-22(33-13-17)25(27,28)29/h5-6,9-10,13,18,21,36H,7-8,11-12,14H2,1-4H3,(H,34,37)/t18-,21?/m0/s1
InChIKeyJNVOCIKNIDNSDA-YMXDCFFPSA-N
XLogP5.53
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide (CID 165405268) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide is Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
The InChIKey is JNVOCIKNIDNSDA-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H31F6N3O2/c1-15-9-19(36)10-16(2)20(15)11-18(35(3)4)14-34-23(37)12-21(24(7-8-24)26(30,31)32)17-5-6-22(33-13-17)25(27,28)29/h5-6,9-10,13,18,21,36H,7-8,11-12,14H2,1-4H3,(H,34,37)/t18-,21?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 531.54 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 165405268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).