N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide

C23H29F3N4O2 — CID 118319577

IUPACN-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncn(C(C)C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H29F3N4O2/c1-14(2)30-13-27-15(3)20(30)28-21(31)16-7-6-10-19(12-16)29(4)22(32)17-8-5-9-18(11-17)23(24,25)26/h5,8-9,11,13-14,16,19H,6-7,10,12H2,1-4H3,(H,28,31)/t16-,19+/m0/s1
InChIKeyMUCZOYWGYAOSGV-QFBILLFUSA-N
MW450.51 g/mol
LogP5.06
Rot. Bonds5

About N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide

N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 118319577) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID118319577
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC NameN-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncn(C(C)C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H29F3N4O2/c1-14(2)30-13-27-15(3)20(30)28-21(31)16-7-6-10-19(12-16)29(4)22(32)17-8-5-9-18(11-17)23(24,25)26/h5,8-9,11,13-14,16,19H,6-7,10,12H2,1-4H3,(H,28,31)/t16-,19+/m0/s1
InChIKeyMUCZOYWGYAOSGV-QFBILLFUSA-N
XLogP5.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide (CID 118319577) is N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide is Cc1ncn(C(C)C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MUCZOYWGYAOSGV-QFBILLFUSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-14(2)30-13-27-15(3)20(30)28-21(31)16-7-6-10-19(12-16)29(4)22(32)17-8-5-9-18(11-17)23(24,25)26/h5,8-9,11,13-14,16,19H,6-7,10,12H2,1-4H3,(H,28,31)/t16-,19+/m0/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 450.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S)-3-[(5-methyl-3-propan-2-ylimidazol-4-yl)carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118319577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).