(1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide

C29H41FN2O4 — CID 69265460

IUPAC(1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.O=C(O)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H29FN2O2.C8H12O2/c22-19-7-5-16(6-8-19)20(25)17-10-13-24(14-11-17)12-9-15-1-3-18(4-2-15)21(23)26;9-8(10)7-4-5-1-2-6(7)3-5/h5-8,15,17-18H,1-4,9-14H2,(H2,23,26);5-7H,1-4H2,(H,9,10)/t;5-,6+,7?/m.1/s1
InChIKeyNIZZCQBJSSNFGH-OMIDCNCASA-N
MW500.66 g/mol
LogP4.91
Rot. Bonds7

About (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide

(1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 69265460) has the molecular formula C29H41FN2O4 and a molecular weight of 500.66 g/mol. Its IUPAC name is (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID69265460
Molecular FormulaC29H41FN2O4
Molecular Weight500.66 g/mol
Exact Mass500.31
IUPAC Name(1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.O=C(O)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H29FN2O2.C8H12O2/c22-19-7-5-16(6-8-19)20(25)17-10-13-24(14-11-17)12-9-15-1-3-18(4-2-15)21(23)26;9-8(10)7-4-5-1-2-6(7)3-5/h5-8,15,17-18H,1-4,9-14H2,(H2,23,26);5-7H,1-4H2,(H,9,10)/t;5-,6+,7?/m.1/s1
InChIKeyNIZZCQBJSSNFGH-OMIDCNCASA-N
XLogP4.91
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(4-fluorophenyl)-[1-[2-[(1R,3S)-3-methylcyclopentyl]ethyl]piperidin-4-yl]methanone;methane
CID 158052051
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
CID 123388023
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclohexanecarboxylate
CID 123821229
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
2,2-difluoro-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]cyclopropane-1-carboxamide
CID 66628022
N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
CID 66627561
N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(3R)-3-hydroxycyclohexyl]acetamide
CID 149104494
1-(4-chlorophenyl)-3-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]urea
CID 25015921
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 68812324
2-[4-[2-[4-(4-fluoro-2-methylbenzoyl)piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 66627629
3-(4-fluorobenzoyl)cyclopentane-1-carboxylic acid
CID 53436277

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 69265460) is (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.O=C(O)C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is NIZZCQBJSSNFGH-OMIDCNCASA-N. The full InChI is InChI=1S/C21H29FN2O2.C8H12O2/c22-19-7-5-16(6-8-19)20(25)17-10-13-24(14-11-17)12-9-15-1-3-18(4-2-15)21(23)26;9-8(10)7-4-5-1-2-6(7)3-5/h5-8,15,17-18H,1-4,9-14H2,(H2,23,26);5-7H,1-4H2,(H,9,10)/t;5-,6+,7?/m.1/s1.
What are the key properties of (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide?
(1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69265460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).