(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide

C18H22F3N3OS — CID 150737473

IUPAC(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide
SMILESCC(C)[C@H](C)NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C18H22F3N3OS/c1-10(2)12(4)22-16(25)11(3)13-5-7-14(8-6-13)23-17-24-15(9-26-17)18(19,20)21/h5-12H,1-4H3,(H,22,25)(H,23,24)/t11-,12-/m0/s1
InChIKeyJTCRRKHXSLUWCW-RYUDHWBXSA-N
MW385.46 g/mol
LogP5.17
Rot. Bonds6

About (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide

(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide (PubChem CID 150737473) has the molecular formula C18H22F3N3OS and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide
PubChem CID150737473
Molecular FormulaC18H22F3N3OS
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Name(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide
SMILESCC(C)[C@H](C)NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C18H22F3N3OS/c1-10(2)12(4)22-16(25)11(3)13-5-7-14(8-6-13)23-17-24-15(9-26-17)18(19,20)21/h5-12H,1-4H3,(H,22,25)(H,23,24)/t11-,12-/m0/s1
InChIKeyJTCRRKHXSLUWCW-RYUDHWBXSA-N
XLogP5.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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DF2755A
CID 45110932

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide?
The IUPAC name of (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide (CID 150737473) is (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide is CC(C)[C@H](C)NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide?
The InChIKey is JTCRRKHXSLUWCW-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22F3N3OS/c1-10(2)12(4)22-16(25)11(3)13-5-7-14(8-6-13)23-17-24-15(9-26-17)18(19,20)21/h5-12H,1-4H3,(H,22,25)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide?
(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide has a molecular weight of 385.46 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 150737473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).