N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide

C22H26F3N3O4S — CID 73122508

IUPACN-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide
SMILESNCC1(NC(=O)C(CS(=O)(=O)Cc2ccccc2)NC(c2ccc(O)cc2)C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)
InChIKeyDWWVPKCSDHDILN-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.18
Rot. Bonds10

About N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide

N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide (PubChem CID 73122508) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide
PubChem CID73122508
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC NameN-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide
SMILESNCC1(NC(=O)C(CS(=O)(=O)Cc2ccccc2)NC(c2ccc(O)cc2)C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)
InChIKeyDWWVPKCSDHDILN-UHFFFAOYSA-N
XLogP2.18
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 87524623
(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide
CID 11202183
(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide
CID 11315640
N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 87221091
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11155952
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
N-(1-cyanocyclopropyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66995456
(2R)-N-(1-cyanocyclopropyl)-3-[(5-fluoro-2-pyridinyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11858045
(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11857964

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide?
The IUPAC name of N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide (CID 73122508) is N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide is NCC1(NC(=O)C(CS(=O)(=O)Cc2ccccc2)NC(c2ccc(O)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide?
The InChIKey is DWWVPKCSDHDILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30).
What are the key properties of N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide?
N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide has a molecular weight of 485.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 73122508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).