2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide

C25H25F3N2O3 — CID 59970472

IUPAC2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
SMILESC[C@H](Oc1ccc(-c2cccc(N(C)C(=O)C(F)(F)F)c2)cc1)C(O)CCc1cccnc1
InChIInChI=1S/C25H25F3N2O3/c1-17(23(31)13-8-18-5-4-14-29-16-18)33-22-11-9-19(10-12-22)20-6-3-7-21(15-20)30(2)24(32)25(26,27)28/h3-7,9-12,14-17,23,31H,8,13H2,1-2H3/t17-,23?/m0/s1
InChIKeyXMQYUZAOZUVRSG-NVHKAFQKSA-N
MW458.48 g/mol
LogP5.03
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide

2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide (PubChem CID 59970472) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
PubChem CID59970472
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
SMILESC[C@H](Oc1ccc(-c2cccc(N(C)C(=O)C(F)(F)F)c2)cc1)C(O)CCc1cccnc1
InChIInChI=1S/C25H25F3N2O3/c1-17(23(31)13-8-18-5-4-14-29-16-18)33-22-11-9-19(10-12-22)20-6-3-7-21(15-20)30(2)24(32)25(26,27)28/h3-7,9-12,14-17,23,31H,8,13H2,1-2H3/t17-,23?/m0/s1
InChIKeyXMQYUZAOZUVRSG-NVHKAFQKSA-N
XLogP5.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide with MolForge

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Related Compounds

(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 59970499
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
CID 162542819
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate
CID 70240920
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
CID 20692758
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332
(3R,4S)-4-[4-(2-methoxy-2H-pyrimidin-1-yl)phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 141004420
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20692776

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide (CID 59970472) is 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide is C[C@H](Oc1ccc(-c2cccc(N(C)C(=O)C(F)(F)F)c2)cc1)C(O)CCc1cccnc1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide?
The InChIKey is XMQYUZAOZUVRSG-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-17(23(31)13-8-18-5-4-14-29-16-18)33-22-11-9-19(10-12-22)20-6-3-7-21(15-20)30(2)24(32)25(26,27)28/h3-7,9-12,14-17,23,31H,8,13H2,1-2H3/t17-,23?/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide?
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide has a molecular weight of 458.48 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 59970472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).