1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C22H24F3N5O2 — CID 92817985

IUPAC1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H24F3N5O2/c1-16(19-7-9-20(10-8-19)30-15-26-14-28-30)29(2)21(31)27-11-17-3-5-18(6-4-17)12-32-13-22(23,24)25/h3-10,14-16H,11-13H2,1-2H3,(H,27,31)/t16-/m1/s1
InChIKeyDMMXUKRCRNNNMU-MRXNPFEDSA-N
MW447.46 g/mol
LogP4.25
Rot. Bonds8

About 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 92817985) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID92817985
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H24F3N5O2/c1-16(19-7-9-20(10-8-19)30-15-26-14-28-30)29(2)21(31)27-11-17-3-5-18(6-4-17)12-32-13-22(23,24)25/h3-10,14-16H,11-13H2,1-2H3,(H,27,31)/t16-/m1/s1
InChIKeyDMMXUKRCRNNNMU-MRXNPFEDSA-N
XLogP4.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
3-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 24616051
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856801
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 26129920
3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 124852726
3-[(2S)-1-methoxypropan-2-yl]-1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94173481
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55741121
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 8820388
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 56509528
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 92817985) is 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is DMMXUKRCRNNNMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-16(19-7-9-20(10-8-19)30-15-26-14-28-30)29(2)21(31)27-11-17-3-5-18(6-4-17)12-32-13-22(23,24)25/h3-10,14-16H,11-13H2,1-2H3,(H,27,31)/t16-/m1/s1.
What are the key properties of 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 447.46 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 92817985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).