N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C25H31F4N3O2 — CID 165405475

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1cncc(F)c1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C25H31F4N3O2/c1-15-7-20(33)8-16(2)21(15)10-19(32(3)4)14-31-23(34)11-22(17-9-18(26)13-30-12-17)24(5-6-24)25(27,28)29/h7-9,12-13,19,22,33H,5-6,10-11,14H2,1-4H3,(H,31,34)/t19-,22?/m0/s1
InChIKeyHNRKVPVUICOPBJ-YDNXMHBPSA-N
MW481.53 g/mol
LogP4.65
Rot. Bonds9

About N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405475) has the molecular formula C25H31F4N3O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405475
Molecular FormulaC25H31F4N3O2
Molecular Weight481.53 g/mol
Exact Mass481.24
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1cncc(F)c1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C25H31F4N3O2/c1-15-7-20(33)8-16(2)21(15)10-19(32(3)4)14-31-23(34)11-22(17-9-18(26)13-30-12-17)24(5-6-24)25(27,28)29/h7-9,12-13,19,22,33H,5-6,10-11,14H2,1-4H3,(H,31,34)/t19-,22?/m0/s1
InChIKeyHNRKVPVUICOPBJ-YDNXMHBPSA-N
XLogP4.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.65
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-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405475) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1cncc(F)c1)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-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is HNRKVPVUICOPBJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H31F4N3O2/c1-15-7-20(33)8-16(2)21(15)10-19(32(3)4)14-31-23(34)11-22(17-9-18(26)13-30-12-17)24(5-6-24)25(27,28)29/h7-9,12-13,19,22,33H,5-6,10-11,14H2,1-4H3,(H,31,34)/t19-,22?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 481.53 g/mol, XLogP of 4.65, 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-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).