4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide

C25H29FN4O — CID 11668948

IUPAC4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(F)c3)[nH]2)CC1
InChIInChI=1S/C25H29FN4O/c26-21-8-4-7-20(14-21)23-16-28-24(29-23)22(13-17-5-2-1-3-6-17)30-25(31)19-11-9-18(15-27)10-12-19/h1-8,14,16,18-19,22H,9-13,15,27H2,(H,28,29)(H,30,31)/t18?,19?,22-/m0/s1
InChIKeyYUYASEADSWBPJG-AJTFCVKESA-N
MW420.53 g/mol
LogP4.38
Rot. Bonds7

About 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 11668948) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID11668948
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(F)c3)[nH]2)CC1
InChIInChI=1S/C25H29FN4O/c26-21-8-4-7-20(14-21)23-16-28-24(29-23)22(13-17-5-2-1-3-6-17)30-25(31)19-11-9-18(15-27)10-12-19/h1-8,14,16,18-19,22H,9-13,15,27H2,(H,28,29)(H,30,31)/t18?,19?,22-/m0/s1
InChIKeyYUYASEADSWBPJG-AJTFCVKESA-N
XLogP4.38
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 11668948) is 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(F)c3)[nH]2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is YUYASEADSWBPJG-AJTFCVKESA-N. The full InChI is InChI=1S/C25H29FN4O/c26-21-8-4-7-20(14-21)23-16-28-24(29-23)22(13-17-5-2-1-3-6-17)30-25(31)19-11-9-18(15-27)10-12-19/h1-8,14,16,18-19,22H,9-13,15,27H2,(H,28,29)(H,30,31)/t18?,19?,22-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(1S)-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.38, 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-(3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11668948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).