1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

C20H21ClF3N5O3 — CID 178148868

IUPAC1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILES[H]/N=C(\CNC(=O)N(C[C@H](O)C(F)(F)F)/C(=N/[H])c1ccc(Cl)cc1)C1=CCC(O)(C#N)CC1
InChIInChI=1S/C20H21ClF3N5O3/c21-14-3-1-13(2-4-14)17(27)29(10-16(30)20(22,23)24)18(31)28-9-15(26)12-5-7-19(32,11-25)8-6-12/h1-5,16,26-27,30,32H,6-10H2,(H,28,31)/b26-15+,27-17+/t16-,19?/m0/s1
InChIKeyIEODPIFALJALBV-WXNVVTLHSA-N
MW471.87 g/mol
LogP2.98
Rot. Bonds6

About 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 178148868) has the molecular formula C20H21ClF3N5O3 and a molecular weight of 471.87 g/mol. Its IUPAC name is 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
PubChem CID178148868
Molecular FormulaC20H21ClF3N5O3
Molecular Weight471.87 g/mol
Exact Mass471.13
IUPAC Name1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILES[H]/N=C(\CNC(=O)N(C[C@H](O)C(F)(F)F)/C(=N/[H])c1ccc(Cl)cc1)C1=CCC(O)(C#N)CC1
InChIInChI=1S/C20H21ClF3N5O3/c21-14-3-1-13(2-4-14)17(27)29(10-16(30)20(22,23)24)18(31)28-9-15(26)12-5-7-19(32,11-25)8-6-12/h1-5,16,26-27,30,32H,6-10H2,(H,28,31)/b26-15+,27-17+/t16-,19?/m0/s1
InChIKeyIEODPIFALJALBV-WXNVVTLHSA-N
XLogP2.98
TPSA144.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831
1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 157074086
3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide
CID 155622486
3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)pyridine-2-carboxamide
CID 155622459
1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 154621960
4-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1-(4-chlorophenyl)-2,5,6,8-tetrahydropyrido[4,3-e][1,3]iodazine-7-carboxamide
CID 178148959
3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
CID 155622450
3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide
CID 155622455
2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]benzamide
CID 142564738
3-[[5-(azetidin-1-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1-(4-chlorobenzenecarboximidoyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 154621964
2-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-ethyl-N-propan-2-ylbenzamide
CID 142564600
1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 158566634

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The IUPAC name of 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 178148868) is 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.
What is the SMILES notation for 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The canonical SMILES for 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is [H]/N=C(\CNC(=O)N(C[C@H](O)C(F)(F)F)/C(=N/[H])c1ccc(Cl)cc1)C1=CCC(O)(C#N)CC1.
What is the InChIKey of 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The InChIKey is IEODPIFALJALBV-WXNVVTLHSA-N. The full InChI is InChI=1S/C20H21ClF3N5O3/c21-14-3-1-13(2-4-14)17(27)29(10-16(30)20(22,23)24)18(31)28-9-15(26)12-5-7-19(32,11-25)8-6-12/h1-5,16,26-27,30,32H,6-10H2,(H,28,31)/b26-15+,27-17+/t16-,19?/m0/s1.
What are the key properties of 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 471.87 g/mol, XLogP of 2.98, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 178148868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).