N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H21F3IN3O3 — CID 142158591

IUPACN-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCC[C@@H]1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C22H21F3IN3O3/c23-22(24,25)15-4-1-3-14(11-15)20(31)27-12-19(30)28-17-5-2-6-18(17)29-21(32)13-7-9-16(26)10-8-13/h1,3-4,7-11,17-18H,2,5-6,12H2,(H,27,31)(H,28,30)(H,29,32)/t17-,18-/m0/s1
InChIKeyOZDRIOLUCRUWMO-ROUUACIJSA-N
MW559.33 g/mol
LogP3.51
Rot. Bonds6

About N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 142158591) has the molecular formula C22H21F3IN3O3 and a molecular weight of 559.33 g/mol. Its IUPAC name is N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID142158591
Molecular FormulaC22H21F3IN3O3
Molecular Weight559.33 g/mol
Exact Mass559.06
IUPAC NameN-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCC[C@@H]1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C22H21F3IN3O3/c23-22(24,25)15-4-1-3-14(11-15)20(31)27-12-19(30)28-17-5-2-6-18(17)29-21(32)13-7-9-16(26)10-8-13/h1,3-4,7-11,17-18H,2,5-6,12H2,(H,27,31)(H,28,30)(H,29,32)/t17-,18-/m0/s1
InChIKeyOZDRIOLUCRUWMO-ROUUACIJSA-N
XLogP3.51
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.33
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-[[(1S,2R)-2-[(4-nitrobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68828645
N-[2-[[2-[(4-aminobenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;benzamide
CID 22143127
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-(hydroxymethyl)cyclopentyl]-3-(trifluoromethyl)benzamide
CID 103751525
N-[2-[[(1R,2S)-2-[(4-nitrophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10205932
N-[2-oxo-2-[[(1S,2R)-2-[(4-phenoxyphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68827384
N-[2-[[(1S,2S)-2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452928

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 142158591) is N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCC[C@@H]1NC(=O)c1ccc(I)cc1.
What is the InChIKey of N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OZDRIOLUCRUWMO-ROUUACIJSA-N. The full InChI is InChI=1S/C22H21F3IN3O3/c23-22(24,25)15-4-1-3-14(11-15)20(31)27-12-19(30)28-17-5-2-6-18(17)29-21(32)13-7-9-16(26)10-8-13/h1,3-4,7-11,17-18H,2,5-6,12H2,(H,27,31)(H,28,30)(H,29,32)/t17-,18-/m0/s1.
What are the key properties of N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 559.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).