N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide

C26H35ClN2O — CID 26392564

IUPACN-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NC[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN2O/c27-23-5-3-22(4-6-23)26(7-8-26)25(30)28-15-17-2-1-9-29(16-17)24-20-11-18-10-19(13-20)14-21(24)12-18/h3-6,17-21,24H,1-2,7-16H2,(H,28,30)/t17-,18?,19?,20?,21?,24?/m1/s1
InChIKeyHKMUWVDXRLVARO-LEBZOEITSA-N
MW427.03 g/mol
LogP5.02
Rot. Bonds5

About N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide

N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 26392564) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID26392564
Molecular FormulaC26H35ClN2O
Molecular Weight427.03 g/mol
Exact Mass426.24
IUPAC NameN-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NC[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN2O/c27-23-5-3-22(4-6-23)26(7-8-26)25(30)28-15-17-2-1-9-29(16-17)24-20-11-18-10-19(13-20)14-21(24)12-18/h3-6,17-21,24H,1-2,7-16H2,(H,28,30)/t17-,18?,19?,20?,21?,24?/m1/s1
InChIKeyHKMUWVDXRLVARO-LEBZOEITSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 72884299
1-(4-chlorophenyl)-N-[[(3R)-1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 97280066
1-(4-chlorophenyl)-N-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 45225489
1-(4-chlorophenyl)-N-[[(3S)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 42379771
1-(4-chlorophenyl)-N-[[(3S)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 42401799
3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 72920634
(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 97283033
1-(4-chlorophenyl)-N-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 25288199
1-(4-chlorophenyl)-N-[[(3R)-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 97274571
1-(4-chlorophenyl)-N-[[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 97286611
1-(4-chlorophenyl)-N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 90621638
1-(4-chlorophenyl)-N-[[(3S)-1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 42213685

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide (CID 26392564) is N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide is O=C(NC[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is HKMUWVDXRLVARO-LEBZOEITSA-N. The full InChI is InChI=1S/C26H35ClN2O/c27-23-5-3-22(4-6-23)26(7-8-26)25(30)28-15-17-2-1-9-29(16-17)24-20-11-18-10-19(13-20)14-21(24)12-18/h3-6,17-21,24H,1-2,7-16H2,(H,28,30)/t17-,18?,19?,20?,21?,24?/m1/s1.
What are the key properties of N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide?
N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 427.03 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 26392564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).