N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide

C27H44FN5O — CID 153453541

IUPACN-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
SMILESCC1CCNC(C(NC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)NC3C)C2)C2CC2)C1
InChIInChI=1S/C27H44FN5O/c1-17-7-8-30-24(11-17)26(20-3-4-20)32-27(34)22-13-19(15-33-10-9-29-16-33)12-21(14-22)23-5-6-25(28)31-18(23)2/h9-10,16-26,30-31H,3-8,11-15H2,1-2H3,(H,32,34)
InChIKeyZVQBFSMWDQVNTR-UHFFFAOYSA-N
MW473.68 g/mol
LogP3.88
Rot. Bonds7

About N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide

N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 153453541) has the molecular formula C27H44FN5O and a molecular weight of 473.68 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
PubChem CID153453541
Molecular FormulaC27H44FN5O
Molecular Weight473.68 g/mol
Exact Mass473.35
IUPAC NameN-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
SMILESCC1CCNC(C(NC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)NC3C)C2)C2CC2)C1
InChIInChI=1S/C27H44FN5O/c1-17-7-8-30-24(11-17)26(20-3-4-20)32-27(34)22-13-19(15-33-10-9-29-16-33)12-21(14-22)23-5-6-25(28)31-18(23)2/h9-10,16-26,30-31H,3-8,11-15H2,1-2H3,(H,32,34)
InChIKeyZVQBFSMWDQVNTR-UHFFFAOYSA-N
XLogP3.88
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 72891266
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CID 92422890
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CID 100131944
CID 100131944
CID 53617079
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CID 138000209
CID 138000209
CID 147243893
CID 147243893
CID 148455686
CID 148455686
CID 153453509
CID 153453509
CID 153453554
CID 153453554
CID 153453582
CID 153453582
CID 153453587
CID 153453587
CID 153453602
CID 153453602

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide (CID 153453541) is N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide is CC1CCNC(C(NC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)NC3C)C2)C2CC2)C1.
What is the InChIKey of N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is ZVQBFSMWDQVNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44FN5O/c1-17-7-8-30-24(11-17)26(20-3-4-20)32-27(34)22-13-19(15-33-10-9-29-16-33)12-21(14-22)23-5-6-25(28)31-18(23)2/h9-10,16-26,30-31H,3-8,11-15H2,1-2H3,(H,32,34).
What are the key properties of N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 473.68 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 153453541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).