1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea

C24H23F3N4O2 — CID 112829816

IUPAC1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O2/c1-16-12-13-19(29-22(32)28-18-9-4-3-5-10-18)14-21(16)30-23(33)31(2)15-17-8-6-7-11-20(17)24(25,26)27/h3-14H,15H2,1-2H3,(H,30,33)(H2,28,29,32)
InChIKeySMYAGZFBFSEEPD-UHFFFAOYSA-N
MW456.47 g/mol
LogP6.32
Rot. Bonds5

About 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea

1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 112829816) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID112829816
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O2/c1-16-12-13-19(29-22(32)28-18-9-4-3-5-10-18)14-21(16)30-23(33)31(2)15-17-8-6-7-11-20(17)24(25,26)27/h3-14H,15H2,1-2H3,(H,30,33)(H2,28,29,32)
InChIKeySMYAGZFBFSEEPD-UHFFFAOYSA-N
XLogP6.32
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 24664938
3-(methanesulfonamido)-N,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 25335554
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 119725693
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119725692
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
N-(5-acetamido-2-methylphenyl)-2-(trifluoromethyl)benzamide
CID 108796783
3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 2476713
(E)-3-(4-acetamidophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047465
N-[3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86987874
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 112838468

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 112829816) is 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea is Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)N(C)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is SMYAGZFBFSEEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-16-12-13-19(29-22(32)28-18-9-4-3-5-10-18)14-21(16)30-23(33)31(2)15-17-8-6-7-11-20(17)24(25,26)27/h3-14H,15H2,1-2H3,(H,30,33)(H2,28,29,32).
What are the key properties of 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 456.47 g/mol, XLogP of 6.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 112829816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).