(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide

C23H28F3N3O3S — CID 70336695

IUPAC(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide
SMILESCC1(C[C@H](N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)NCN)CC1
InChIInChI=1S/C23H28F3N3O3S/c1-22(11-12-22)13-19(21(30)28-14-27)29-20(23(24,25)26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(2,31)32/h3-10,19-20,29H,11-14,27H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
InChIKeyLTNTYUHBZZAENH-PMACEKPBSA-N
MW483.56 g/mol
LogP3.54
Rot. Bonds9

About (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide

(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide (PubChem CID 70336695) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide
PubChem CID70336695
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide
SMILESCC1(C[C@H](N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)NCN)CC1
InChIInChI=1S/C23H28F3N3O3S/c1-22(11-12-22)13-19(21(30)28-14-27)29-20(23(24,25)26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(2,31)32/h3-10,19-20,29H,11-14,27H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
InChIKeyLTNTYUHBZZAENH-PMACEKPBSA-N
XLogP3.54
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 59715492
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
(2S)-4-methyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436748
(2S)-N-but-3-yn-2-yl-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603081
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697
(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436740

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide (CID 70336695) is (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide is CC1(C[C@H](N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)NCN)CC1.
What is the InChIKey of (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide?
The InChIKey is LTNTYUHBZZAENH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-22(11-12-22)13-19(21(30)28-14-27)29-20(23(24,25)26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(2,31)32/h3-10,19-20,29H,11-14,27H2,1-2H3,(H,28,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide?
(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide has a molecular weight of 483.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide is sourced from PubChem (CID 70336695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).