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

C16H17F3N4O3 — CID 45111372

IUPAC(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)co2)cc1)C(N)=O
InChIInChI=1S/C16H17F3N4O3/c1-8(14(25)21-9(2)13(20)24)10-3-5-11(6-4-10)22-15-23-12(7-26-15)16(17,18)19/h3-9H,1-2H3,(H2,20,24)(H,21,25)(H,22,23)/t8-,9-/m0/s1
InChIKeyMKZYVOPIEKSBNO-IUCAKERBSA-N
MW370.33 g/mol
LogP2.53
Rot. Bonds6

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

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide (PubChem CID 45111372) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
PubChem CID45111372
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)co2)cc1)C(N)=O
InChIInChI=1S/C16H17F3N4O3/c1-8(14(25)21-9(2)13(20)24)10-3-5-11(6-4-10)22-15-23-12(7-26-15)16(17,18)19/h3-9H,1-2H3,(H2,20,24)(H,21,25)(H,22,23)/t8-,9-/m0/s1
InChIKeyMKZYVOPIEKSBNO-IUCAKERBSA-N
XLogP2.53
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide (CID 45111372) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide is C[C@H](NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)co2)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
The InChIKey is MKZYVOPIEKSBNO-IUCAKERBSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-8(14(25)21-9(2)13(20)24)10-3-5-11(6-4-10)22-15-23-12(7-26-15)16(17,18)19/h3-9H,1-2H3,(H2,20,24)(H,21,25)(H,22,23)/t8-,9-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide has a molecular weight of 370.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 45111372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).