(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide

C16H17BrF3N3OS — CID 23648278

IUPAC(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide
SMILESCSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H17BrF3N3OS/c1-25-8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
InChIKeyMQRWKSMRQVMZEN-STQMWFEESA-N
MW436.30 g/mol
LogP3.55
Rot. Bonds7

About (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide

(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide (PubChem CID 23648278) has the molecular formula C16H17BrF3N3OS and a molecular weight of 436.30 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide
PubChem CID23648278
Molecular FormulaC16H17BrF3N3OS
Molecular Weight436.30 g/mol
Exact Mass435.02
IUPAC Name(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide
SMILESCSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H17BrF3N3OS/c1-25-8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
InChIKeyMQRWKSMRQVMZEN-STQMWFEESA-N
XLogP3.55
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide (CID 23648278) is (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide is CSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide?
The InChIKey is MQRWKSMRQVMZEN-STQMWFEESA-N. The full InChI is InChI=1S/C16H17BrF3N3OS/c1-25-8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide?
(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide has a molecular weight of 436.30 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 23648278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).