6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide

C26H41ClFN5O — CID 147243893

IUPAC6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
SMILESCC1CCNC(C(NC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)CC3Cl)N2)C2CC2)C1
InChIInChI=1S/C26H41ClFN5O/c1-16-6-7-30-23(10-16)25(18-2-3-18)32-26(34)24-12-17(14-33-9-8-29-15-33)11-22(31-24)20-5-4-19(28)13-21(20)27/h8-9,15-25,30-31H,2-7,10-14H2,1H3,(H,32,34)
InChIKeyLSIRCCGFDKCQDU-UHFFFAOYSA-N
MW494.10 g/mol
LogP3.65
Rot. Bonds7

About 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide

6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide (PubChem CID 147243893) has the molecular formula C26H41ClFN5O and a molecular weight of 494.10 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
PubChem CID147243893
Molecular FormulaC26H41ClFN5O
Molecular Weight494.10 g/mol
Exact Mass493.30
IUPAC Name6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
SMILESCC1CCNC(C(NC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)CC3Cl)N2)C2CC2)C1
InChIInChI=1S/C26H41ClFN5O/c1-16-6-7-30-23(10-16)25(18-2-3-18)32-26(34)24-12-17(14-33-9-8-29-15-33)11-22(31-24)20-5-4-19(28)13-21(20)27/h8-9,15-25,30-31H,2-7,10-14H2,1H3,(H,32,34)
InChIKeyLSIRCCGFDKCQDU-UHFFFAOYSA-N
XLogP3.65
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.10
LogP ≤ 53.65
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)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide (CID 147243893) is 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide is CC1CCNC(C(NC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)CC3Cl)N2)C2CC2)C1.
What is the InChIKey of 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The InChIKey is LSIRCCGFDKCQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClFN5O/c1-16-6-7-30-23(10-16)25(18-2-3-18)32-26(34)24-12-17(14-33-9-8-29-15-33)11-22(31-24)20-5-4-19(28)13-21(20)27/h8-9,15-25,30-31H,2-7,10-14H2,1H3,(H,32,34).
What are the key properties of 6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
6-(2-chloro-4-fluorocyclohexyl)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide has a molecular weight of 494.10 g/mol, XLogP of 3.65, 7 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)-N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 147243893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).