4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C26H45FN4O — CID 167380448

IUPAC4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3CCCC(C4CCC(CN5CCNC5)CC4)C3)NC12
InChIInChI=1S/C26H45FN4O/c1-17-5-10-23(27)22-14-24(30-25(17)22)26(32)29-21-4-2-3-20(13-21)19-8-6-18(7-9-19)15-31-12-11-28-16-31/h17-25,28,30H,2-16H2,1H3,(H,29,32)
InChIKeyOUBFMATTXJLZGZ-UHFFFAOYSA-N
MW448.67 g/mol
LogP3.45
Rot. Bonds5

About 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167380448) has the molecular formula C26H45FN4O and a molecular weight of 448.67 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167380448
Molecular FormulaC26H45FN4O
Molecular Weight448.67 g/mol
Exact Mass448.36
IUPAC Name4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3CCCC(C4CCC(CN5CCNC5)CC4)C3)NC12
InChIInChI=1S/C26H45FN4O/c1-17-5-10-23(27)22-14-24(30-25(17)22)26(32)29-21-4-2-3-20(13-21)19-8-6-18(7-9-19)15-31-12-11-28-16-31/h17-25,28,30H,2-16H2,1H3,(H,29,32)
InChIKeyOUBFMATTXJLZGZ-UHFFFAOYSA-N
XLogP3.45
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 152933667
4-fluoro-7-methyl-N-[3-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348507
4-fluoro-7-methyl-N-[3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380412
N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147183732
4-fluoro-7-methyl-N-[3-(1,3,4-oxadiazolidin-2-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380578
4-fluoro-N-[3-[5-(hydroxymethyl)-1,3,4-thiadiazolidin-2-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380415
N-[(1R,3R)-3-(4-acetyl-3-methylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348529
N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348541
N-[3-(5-amino-1,3,4-oxadiazolidin-2-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147862736
N-[(1R,3R)-3-(3-acetamidopyrrolidin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380446
N-[3-(3-cyclopropylmorpholin-4-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 152796291
7-methyl-N-[7-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147666958

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167380448) is 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)NC3CCCC(C4CCC(CN5CCNC5)CC4)C3)NC12.
What is the InChIKey of 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is OUBFMATTXJLZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45FN4O/c1-17-5-10-23(27)22-14-24(30-25(17)22)26(32)29-21-4-2-3-20(13-21)19-8-6-18(7-9-19)15-31-12-11-28-16-31/h17-25,28,30H,2-16H2,1H3,(H,29,32).
What are the key properties of 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 448.67 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167380448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).