(2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C19H23F4N3O3S — CID 11857300

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H23F4N3O3S/c1-12(2)9-30(28,29)10-15(17(27)26-18(11-24)7-8-18)25-16(19(21,22)23)13-3-5-14(20)6-4-13/h3-6,12,15-16,25H,7-10H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
InChIKeySLSHNBKPDGBYGO-HOTGVXAUSA-N
MW449.47 g/mol
LogP2.63
Rot. Bonds9

About (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11857300) has the molecular formula C19H23F4N3O3S and a molecular weight of 449.47 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID11857300
Molecular FormulaC19H23F4N3O3S
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H23F4N3O3S/c1-12(2)9-30(28,29)10-15(17(27)26-18(11-24)7-8-18)25-16(19(21,22)23)13-3-5-14(20)6-4-13/h3-6,12,15-16,25H,7-10H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
InChIKeySLSHNBKPDGBYGO-HOTGVXAUSA-N
XLogP2.63
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 11857300) is (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is SLSHNBKPDGBYGO-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23F4N3O3S/c1-12(2)9-30(28,29)10-15(17(27)26-18(11-24)7-8-18)25-16(19(21,22)23)13-3-5-14(20)6-4-13/h3-6,12,15-16,25H,7-10H2,1-2H3,(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 449.47 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(2-methylpropylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11857300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).