(2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide

C22H25F3N4O2 — CID 67298485

IUPAC(2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCc1nc(-c2ccc([C@H](N([C@@H](CC(C)C)C(N)=O)C3(C#N)CC3)C(F)(F)F)cc2)co1
InChIInChI=1S/C22H25F3N4O2/c1-13(2)10-18(20(27)30)29(21(12-26)8-9-21)19(22(23,24)25)16-6-4-15(5-7-16)17-11-31-14(3)28-17/h4-7,11,13,18-19H,8-10H2,1-3H3,(H2,27,30)/t18-,19-/m0/s1
InChIKeyOLSNAPWFZFPKCA-OALUTQOASA-N
MW434.46 g/mol
LogP4.51
Rot. Bonds8

About (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide

(2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide (PubChem CID 67298485) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide
PubChem CID67298485
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide
SMILESCc1nc(-c2ccc([C@H](N([C@@H](CC(C)C)C(N)=O)C3(C#N)CC3)C(F)(F)F)cc2)co1
InChIInChI=1S/C22H25F3N4O2/c1-13(2)10-18(20(27)30)29(21(12-26)8-9-21)19(22(23,24)25)16-6-4-15(5-7-16)17-11-31-14(3)28-17/h4-7,11,13,18-19H,8-10H2,1-3H3,(H2,27,30)/t18-,19-/m0/s1
InChIKeyOLSNAPWFZFPKCA-OALUTQOASA-N
XLogP4.51
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide (CID 67298485) is (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide is Cc1nc(-c2ccc([C@H](N([C@@H](CC(C)C)C(N)=O)C3(C#N)CC3)C(F)(F)F)cc2)co1.
What is the InChIKey of (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide?
The InChIKey is OLSNAPWFZFPKCA-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-13(2)10-18(20(27)30)29(21(12-26)8-9-21)19(22(23,24)25)16-6-4-15(5-7-16)17-11-31-14(3)28-17/h4-7,11,13,18-19H,8-10H2,1-3H3,(H2,27,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide?
(2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide has a molecular weight of 434.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyanocyclopropyl)-[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 67298485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).