4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide

C22H24ClFN2O3 — CID 70840584

IUPAC4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCNC(=O)c2ccc(O[C@@H]3CC[C@@H](F)C3)cc2)ccc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-14-12-16(4-9-20(14)23)22(28)26-11-10-25-21(27)15-2-6-18(7-3-15)29-19-8-5-17(24)13-19/h2-4,6-7,9,12,17,19H,5,8,10-11,13H2,1H3,(H,25,27)(H,26,28)/t17-,19-/m1/s1
InChIKeyXKXBTEFSFOSTSU-IEBWSBKVSA-N
MW418.90 g/mol
LogP4.08
Rot. Bonds7

About 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide

4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 70840584) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide
PubChem CID70840584
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCNC(=O)c2ccc(O[C@@H]3CC[C@@H](F)C3)cc2)ccc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-14-12-16(4-9-20(14)23)22(28)26-11-10-25-21(27)15-2-6-18(7-3-15)29-19-8-5-17(24)13-19/h2-4,6-7,9,12,17,19H,5,8,10-11,13H2,1H3,(H,25,27)(H,26,28)/t17-,19-/m1/s1
InChIKeyXKXBTEFSFOSTSU-IEBWSBKVSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 152853395
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
4-chloro-N-(3-iodopropyl)-3-methylbenzamide
CID 114504083
[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537528
4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide
CID 104593499
N-[(3-bromocyclopentyl)methyl]-4-chloro-3-methylbenzamide
CID 106129095
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide (CID 70840584) is 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide is Cc1cc(C(=O)NCCNC(=O)c2ccc(O[C@@H]3CC[C@@H](F)C3)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is XKXBTEFSFOSTSU-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14-12-16(4-9-20(14)23)22(28)26-11-10-25-21(27)15-2-6-18(7-3-15)29-19-8-5-17(24)13-19/h2-4,6-7,9,12,17,19H,5,8,10-11,13H2,1H3,(H,25,27)(H,26,28)/t17-,19-/m1/s1.
What are the key properties of 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide?
4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 418.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 70840584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).