6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide

C23H37ClFN5O — CID 153453602

IUPAC6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide
SMILESCC(NC(=O)C1CC(Cn2ccnc2)CC(C2CCC(F)CC2Cl)N1)C1CCCCN1
InChIInChI=1S/C23H37ClFN5O/c1-15(20-4-2-3-7-27-20)28-23(31)22-11-16(13-30-9-8-26-14-30)10-21(29-22)18-6-5-17(25)12-19(18)24/h8-9,14-22,27,29H,2-7,10-13H2,1H3,(H,28,31)
InChIKeyWLABMEPWCDNGOH-UHFFFAOYSA-N
MW454.03 g/mol
LogP3.01
Rot. Bonds6

About 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide

6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide (PubChem CID 153453602) has the molecular formula C23H37ClFN5O and a molecular weight of 454.03 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide
PubChem CID153453602
Molecular FormulaC23H37ClFN5O
Molecular Weight454.03 g/mol
Exact Mass453.27
IUPAC Name6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide
SMILESCC(NC(=O)C1CC(Cn2ccnc2)CC(C2CCC(F)CC2Cl)N1)C1CCCCN1
InChIInChI=1S/C23H37ClFN5O/c1-15(20-4-2-3-7-27-20)28-23(31)22-11-16(13-30-9-8-26-14-30)10-21(29-22)18-6-5-17(25)12-19(18)24/h8-9,14-22,27,29H,2-7,10-13H2,1H3,(H,28,31)
InChIKeyWLABMEPWCDNGOH-UHFFFAOYSA-N
XLogP3.01
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.03
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide?
The IUPAC name of 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide (CID 153453602) is 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide.
What is the SMILES notation for 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide?
The canonical SMILES for 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide is CC(NC(=O)C1CC(Cn2ccnc2)CC(C2CCC(F)CC2Cl)N1)C1CCCCN1.
What is the InChIKey of 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide?
The InChIKey is WLABMEPWCDNGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClFN5O/c1-15(20-4-2-3-7-27-20)28-23(31)22-11-16(13-30-9-8-26-14-30)10-21(29-22)18-6-5-17(25)12-19(18)24/h8-9,14-22,27,29H,2-7,10-13H2,1H3,(H,28,31).
What are the key properties of 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide?
6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide has a molecular weight of 454.03 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorocyclohexyl)-4-(imidazol-1-ylmethyl)-N-(1-piperidin-2-ylethyl)piperidine-2-carboxamide is sourced from PubChem (CID 153453602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).