4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide

C26H29F3N4O — CID 11598001

IUPAC4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)c2ncc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C26H29F3N4O/c27-26(28,29)21-8-4-5-18(13-21)14-22(33-25(34)20-11-9-17(15-30)10-12-20)24-31-16-23(32-24)19-6-2-1-3-7-19/h1-8,13,16-17,20,22H,9-12,14-15,30H2,(H,31,32)(H,33,34)/t17?,20?,22-/m0/s1
InChIKeyMEDPYAMKRQXIDL-QVHXHXEWSA-N
MW470.54 g/mol
LogP5.26
Rot. Bonds7

About 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 11598001) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID11598001
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)c2ncc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C26H29F3N4O/c27-26(28,29)21-8-4-5-18(13-21)14-22(33-25(34)20-11-9-17(15-30)10-12-20)24-31-16-23(32-24)19-6-2-1-3-7-19/h1-8,13,16-17,20,22H,9-12,14-15,30H2,(H,31,32)(H,33,34)/t17?,20?,22-/m0/s1
InChIKeyMEDPYAMKRQXIDL-QVHXHXEWSA-N
XLogP5.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide (CID 11598001) is 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)c2ncc(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is MEDPYAMKRQXIDL-QVHXHXEWSA-N. The full InChI is InChI=1S/C26H29F3N4O/c27-26(28,29)21-8-4-5-18(13-21)14-22(33-25(34)20-11-9-17(15-30)10-12-20)24-31-16-23(32-24)19-6-2-1-3-7-19/h1-8,13,16-17,20,22H,9-12,14-15,30H2,(H,31,32)(H,33,34)/t17?,20?,22-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11598001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).