(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

C29H33F3N4O3S — CID 158608893

IUPAC(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C29H33F3N4O3S/c1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21/h4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37)/t17-,23+,25+/m1/s1
InChIKeyIAOOOGMAJTYZKQ-LAMXGVLKSA-N
MW574.67 g/mol
LogP6.00
Rot. Bonds7

About (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 158608893) has the molecular formula C29H33F3N4O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
PubChem CID158608893
Molecular FormulaC29H33F3N4O3S
Molecular Weight574.67 g/mol
Exact Mass574.22
IUPAC Name(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C29H33F3N4O3S/c1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21/h4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37)/t17-,23+,25+/m1/s1
InChIKeyIAOOOGMAJTYZKQ-LAMXGVLKSA-N
XLogP6.00
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?
The IUPAC name of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (CID 158608893) is (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?
The canonical SMILES for (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1.
What is the InChIKey of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?
The InChIKey is IAOOOGMAJTYZKQ-LAMXGVLKSA-N. The full InChI is InChI=1S/C29H33F3N4O3S/c1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21/h4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37)/t17-,23+,25+/m1/s1.
What are the key properties of (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?
(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 574.67 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 158608893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).