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

C29H40F3N3O4 — CID 137459529

IUPACtert-butyl-[(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)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H40F3N3O4/c1-19(2)16-28(6,35(26(36)37)27(3,4)5)18-39-24-10-9-20(14-23(24)29(30,31)32)21-11-12-33-25(15-21)34-22-8-7-13-38-17-22/h9-12,14-15,19,22H,7-8,13,16-18H2,1-6H3,(H,33,34)(H,36,37)/t22?,28-/m0/s1
InChIKeyKZSOLPBDDXIWBZ-WNWQKLGWSA-N
MW551.65 g/mol
LogP7.32
Rot. Bonds9

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

tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (PubChem CID 137459529) has the molecular formula C29H40F3N3O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
PubChem CID137459529
Molecular FormulaC29H40F3N3O4
Molecular Weight551.65 g/mol
Exact Mass551.30
IUPAC Nametert-butyl-[(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)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H40F3N3O4/c1-19(2)16-28(6,35(26(36)37)27(3,4)5)18-39-24-10-9-20(14-23(24)29(30,31)32)21-11-12-33-25(15-21)34-22-8-7-13-38-17-22/h9-12,14-15,19,22H,7-8,13,16-18H2,1-6H3,(H,33,34)(H,36,37)/t22?,28-/m0/s1
InChIKeyKZSOLPBDDXIWBZ-WNWQKLGWSA-N
XLogP7.32
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.32
H-Bond Donors ≤ 52
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
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
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
6-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 135284629
tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284395
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
6-[4-(4-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 146255310
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137472260
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (CID 137459529) is tert-butyl-[(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 tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(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)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The InChIKey is KZSOLPBDDXIWBZ-WNWQKLGWSA-N. The full InChI is InChI=1S/C29H40F3N3O4/c1-19(2)16-28(6,35(26(36)37)27(3,4)5)18-39-24-10-9-20(14-23(24)29(30,31)32)21-11-12-33-25(15-21)34-22-8-7-13-38-17-22/h9-12,14-15,19,22H,7-8,13,16-18H2,1-6H3,(H,33,34)(H,36,37)/t22?,28-/m0/s1.
What are the key properties of tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
tert-butyl-[(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 551.65 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(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 137459529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).