ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide

C25H32FN3O2 — CID 156824726

IUPACethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide
SMILESCC.O=C(NCc1ccc(F)cc1)NCc1ccc(CNC(=O)[C@H]2C=CCCC2)cc1
InChIInChI=1S/C23H26FN3O2.C2H6/c24-21-12-10-19(11-13-21)16-27-23(29)26-15-18-8-6-17(7-9-18)14-25-22(28)20-4-2-1-3-5-20;1-2/h2,4,6-13,20H,1,3,5,14-16H2,(H,25,28)(H2,26,27,29);1-2H3/t20-;/m0./s1
InChIKeyYOBHAGAARXVTHA-BDQAORGHSA-N
MW425.55 g/mol
LogP4.82
Rot. Bonds7

About ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide

ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide (PubChem CID 156824726) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Nameethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide
PubChem CID156824726
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Nameethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide
SMILESCC.O=C(NCc1ccc(F)cc1)NCc1ccc(CNC(=O)[C@H]2C=CCCC2)cc1
InChIInChI=1S/C23H26FN3O2.C2H6/c24-21-12-10-19(11-13-21)16-27-23(29)26-15-18-8-6-17(7-9-18)14-25-22(28)20-4-2-1-3-5-20;1-2/h2,4,6-13,20H,1,3,5,14-16H2,(H,25,28)(H2,26,27,29);1-2H3/t20-;/m0./s1
InChIKeyYOBHAGAARXVTHA-BDQAORGHSA-N
XLogP4.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide with MolForge

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Related Compounds

N-benzylcyclohex-2-ene-1-carboxamide
CID 134888481
1-[(4-fluorophenyl)methyl]-3-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835587
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]cyclopentanecarboxamide
CID 156825046
(1S)-N-[(4-fluorophenyl)methyl]cyclohex-2-en-1-amine
CID 122395364
N-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151196
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
1-N-butyl-4-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145063

Frequently Asked Questions

What is the IUPAC name of ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide?
The IUPAC name of ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide (CID 156824726) is ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide?
The canonical SMILES for ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide is CC.O=C(NCc1ccc(F)cc1)NCc1ccc(CNC(=O)[C@H]2C=CCCC2)cc1.
What is the InChIKey of ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide?
The InChIKey is YOBHAGAARXVTHA-BDQAORGHSA-N. The full InChI is InChI=1S/C23H26FN3O2.C2H6/c24-21-12-10-19(11-13-21)16-27-23(29)26-15-18-8-6-17(7-9-18)14-25-22(28)20-4-2-1-3-5-20;1-2/h2,4,6-13,20H,1,3,5,14-16H2,(H,25,28)(H2,26,27,29);1-2H3/t20-;/m0./s1.
What are the key properties of ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide?
ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 156824726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).