1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide

C23H27ClFN5O4 — CID 122672367

IUPAC1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide
SMILESNC(=O)c1c(C(=O)NC[C@H]2CCCO2)ncn1C1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H27ClFN5O4/c24-17-10-14(25)5-8-18(17)29-22(32)13-3-6-15(7-4-13)30-12-28-19(20(30)21(26)31)23(33)27-11-16-2-1-9-34-16/h5,8,10,12-13,15-16H,1-4,6-7,9,11H2,(H2,26,31)(H,27,33)(H,29,32)/t13?,15?,16-/m1/s1
InChIKeyRKDOBSKWRJWLCO-AVVWSFFYSA-N
MW491.95 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide

1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide (PubChem CID 122672367) has the molecular formula C23H27ClFN5O4 and a molecular weight of 491.95 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide
PubChem CID122672367
Molecular FormulaC23H27ClFN5O4
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide
SMILESNC(=O)c1c(C(=O)NC[C@H]2CCCO2)ncn1C1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C23H27ClFN5O4/c24-17-10-14(25)5-8-18(17)29-22(32)13-3-6-15(7-4-13)30-12-28-19(20(30)21(26)31)23(33)27-11-16-2-1-9-34-16/h5,8,10,12-13,15-16H,1-4,6-7,9,11H2,(H2,26,31)(H,27,33)(H,29,32)/t13?,15?,16-/m1/s1
InChIKeyRKDOBSKWRJWLCO-AVVWSFFYSA-N
XLogP3.05
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2S)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide
CID 122672880
1-[(1S,4S)-4-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-difluorocyclohexyl]-5-N-methylimidazole-4,5-dicarboxamide
CID 122672852
1-[4-[(2-chloro-5-morpholin-4-ylphenyl)carbamoyl]cyclohexyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 122672869
5-[4-[(2-chloro-4,5-difluorophenyl)carbamoyl]cyclohexyl]-4-N-(oxolan-2-ylmethyl)-1,2-dihydroimidazole-4,5-dicarboxamide
CID 150279288
4-N-(4-fluorophenyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146968
2-(2,4-difluoroanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252478
1-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropylimidazole-4,5-dicarboxamide
CID 122672535
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 122672337
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
5-N-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-5-N-(2-morpholin-4-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 122672530
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide (CID 122672367) is 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide is NC(=O)c1c(C(=O)NC[C@H]2CCCO2)ncn1C1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide?
The InChIKey is RKDOBSKWRJWLCO-AVVWSFFYSA-N. The full InChI is InChI=1S/C23H27ClFN5O4/c24-17-10-14(25)5-8-18(17)29-22(32)13-3-6-15(7-4-13)30-12-28-19(20(30)21(26)31)23(33)27-11-16-2-1-9-34-16/h5,8,10,12-13,15-16H,1-4,6-7,9,11H2,(H2,26,31)(H,27,33)(H,29,32)/t13?,15?,16-/m1/s1.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide?
1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide has a molecular weight of 491.95 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)carbamoyl]cyclohexyl]-4-N-[[(2R)-oxolan-2-yl]methyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 122672367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).