N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide

C24H30F3N3O2 — CID 137459458

IUPACN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(NC(=O)C3CCC3)c2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N3O2/c1-15(2)13-23(3,28)14-32-20-8-7-17(11-19(20)24(25,26)27)18-9-10-29-21(12-18)30-22(31)16-5-4-6-16/h7-12,15-16H,4-6,13-14,28H2,1-3H3,(H,29,30,31)/t23-/m0/s1
InChIKeyNQSMVRUXUHXPMB-QHCPKHFHSA-N
MW449.52 g/mol
LogP5.65
Rot. Bonds8

About N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide

N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide (PubChem CID 137459458) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
PubChem CID137459458
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(NC(=O)C3CCC3)c2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N3O2/c1-15(2)13-23(3,28)14-32-20-8-7-17(11-19(20)24(25,26)27)18-9-10-29-21(12-18)30-22(31)16-5-4-6-16/h7-12,15-16H,4-6,13-14,28H2,1-3H3,(H,29,30,31)/t23-/m0/s1
InChIKeyNQSMVRUXUHXPMB-QHCPKHFHSA-N
XLogP5.65
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
CID 137459446
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 118419714
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
[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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide (CID 137459458) is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(NC(=O)C3CCC3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide?
The InChIKey is NQSMVRUXUHXPMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-15(2)13-23(3,28)14-32-20-8-7-17(11-19(20)24(25,26)27)18-9-10-29-21(12-18)30-22(31)16-5-4-6-16/h7-12,15-16H,4-6,13-14,28H2,1-3H3,(H,29,30,31)/t23-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide?
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide has a molecular weight of 449.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 137459458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).