(2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide

C22H29F4N3O2 — CID 166470502

IUPAC(2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide
SMILESCNc1cc(NC(=O)[C@@H](C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H29F4N3O2/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)18(9-17(15)27-3)29-21(31)12(2)19(13-4-5-13)14-6-7-14/h8-9,11-14,19,27H,4-7,10H2,1-3H3,(H,28,30)(H,29,31)/t11?,12-/m0/s1
InChIKeySWCWSKXBXAHVCY-KIYNQFGBSA-N
MW443.49 g/mol
LogP4.66
Rot. Bonds9

About (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide

(2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide (PubChem CID 166470502) has the molecular formula C22H29F4N3O2 and a molecular weight of 443.49 g/mol. Its IUPAC name is (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide
PubChem CID166470502
Molecular FormulaC22H29F4N3O2
Molecular Weight443.49 g/mol
Exact Mass443.22
IUPAC Name(2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide
SMILESCNc1cc(NC(=O)[C@@H](C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H29F4N3O2/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)18(9-17(15)27-3)29-21(31)12(2)19(13-4-5-13)14-6-7-14/h8-9,11-14,19,27H,4-7,10H2,1-3H3,(H,28,30)(H,29,31)/t11?,12-/m0/s1
InChIKeySWCWSKXBXAHVCY-KIYNQFGBSA-N
XLogP4.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide?
The IUPAC name of (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide (CID 166470502) is (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide is CNc1cc(NC(=O)[C@@H](C)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide?
The InChIKey is SWCWSKXBXAHVCY-KIYNQFGBSA-N. The full InChI is InChI=1S/C22H29F4N3O2/c1-11(20(30)28-10-22(24,25)26)15-8-16(23)18(9-17(15)27-3)29-21(31)12(2)19(13-4-5-13)14-6-7-14/h8-9,11-14,19,27H,4-7,10H2,1-3H3,(H,28,30)(H,29,31)/t11?,12-/m0/s1.
What are the key properties of (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide?
(2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 443.49 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dicyclopropyl-N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 166470502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).