N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide

C23H21BrFN3O2 — CID 55990369

IUPACN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide
SMILESO=C(CCNC(=O)Nc1ccccc1)NC(c1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C23H21BrFN3O2/c24-17-11-12-19(20(25)15-17)22(16-7-3-1-4-8-16)28-21(29)13-14-26-23(30)27-18-9-5-2-6-10-18/h1-12,15,22H,13-14H2,(H,28,29)(H2,26,27,30)
InChIKeyDGZPVGSMVUKERC-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.01
Rot. Bonds7

About N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide

N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide (PubChem CID 55990369) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide
PubChem CID55990369
Molecular FormulaC23H21BrFN3O2
Molecular Weight470.34 g/mol
Exact Mass469.08
IUPAC NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide
SMILESO=C(CCNC(=O)Nc1ccccc1)NC(c1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C23H21BrFN3O2/c24-17-11-12-19(20(25)15-17)22(16-7-3-1-4-8-16)28-21(29)13-14-26-23(30)27-18-9-5-2-6-10-18/h1-12,15,22H,13-14H2,(H,28,29)(H2,26,27,30)
InChIKeyDGZPVGSMVUKERC-UHFFFAOYSA-N
XLogP5.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[[(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 60523190
4-amino-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]pentanamide
CID 120560847
N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 51965230
3-[(4-bromophenyl)carbamoylamino]-N-[(4-methoxyphenyl)-phenylmethyl]propanamide
CID 55773754
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119738549
N-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(tetrazol-1-yl)acetamide
CID 52724876
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-nitrophenoxy)acetamide
CID 55857646
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]furan-2-carboxamide
CID 55857773
2-(3-acetylphenoxy)-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]acetamide
CID 55990114
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
N-[2-(dimethylamino)-1-phenylethyl]-3-(phenylcarbamoylamino)propanamide
CID 24504307
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55990247

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide (CID 55990369) is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide is O=C(CCNC(=O)Nc1ccccc1)NC(c1ccccc1)c1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide?
The InChIKey is DGZPVGSMVUKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O2/c24-17-11-12-19(20(25)15-17)22(16-7-3-1-4-8-16)28-21(29)13-14-26-23(30)27-18-9-5-2-6-10-18/h1-12,15,22H,13-14H2,(H,28,29)(H2,26,27,30).
What are the key properties of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide?
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide has a molecular weight of 470.34 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 55990369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).