[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid

C25H32F3N3O4 — CID 137459450

IUPAC[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCCOC3)c2)cc1C(F)(F)F)NC(=O)O
InChIInChI=1S/C25H32F3N3O4/c1-16(2)13-24(3,31-23(32)33)15-35-21-7-6-17(11-20(21)25(26,27)28)18-8-9-29-22(12-18)30-19-5-4-10-34-14-19/h6-9,11-12,16,19,31H,4-5,10,13-15H2,1-3H3,(H,29,30)(H,32,33)/t19?,24-/m0/s1
InChIKeyORDRIXKHIUDHIT-WIIYFNMSSA-N
MW495.54 g/mol
LogP5.81
Rot. Bonds9

About [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid

[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (PubChem CID 137459450) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
PubChem CID137459450
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCCOC3)c2)cc1C(F)(F)F)NC(=O)O
InChIInChI=1S/C25H32F3N3O4/c1-16(2)13-24(3,31-23(32)33)15-35-21-7-6-17(11-20(21)25(26,27)28)18-8-9-29-22(12-18)30-19-5-4-10-34-14-19/h6-9,11-12,16,19,31H,4-5,10,13-15H2,1-3H3,(H,29,30)(H,32,33)/t19?,24-/m0/s1
InChIKeyORDRIXKHIUDHIT-WIIYFNMSSA-N
XLogP5.81
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804
tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459529
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-N-(oxolan-3-yl)pyridin-2-amine
CID 137459508
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420236
6-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 135284629
[2,4-dimethyl-1-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284842
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (CID 137459450) is [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid is CC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCCOC3)c2)cc1C(F)(F)F)NC(=O)O.
What is the InChIKey of [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The InChIKey is ORDRIXKHIUDHIT-WIIYFNMSSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-16(2)13-24(3,31-23(32)33)15-35-21-7-6-17(11-20(21)25(26,27)28)18-8-9-29-22(12-18)30-19-5-4-10-34-14-19/h6-9,11-12,16,19,31H,4-5,10,13-15H2,1-3H3,(H,29,30)(H,32,33)/t19?,24-/m0/s1.
What are the key properties of [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid has a molecular weight of 495.54 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid is sourced from PubChem (CID 137459450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).