4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide

C24H31F2N3O2 — CID 86874987

IUPAC4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1cc(F)cc(F)c1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H31F2N3O2/c25-20-10-16(11-21(26)12-20)1-2-27-23(31)29-5-3-28(4-6-29)22(30)24-13-17-7-18(14-24)9-19(8-17)15-24/h10-12,17-19H,1-9,13-15H2,(H,27,31)
InChIKeyIXCRXTODNXZVKT-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.58
Rot. Bonds4

About 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide

4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 86874987) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID86874987
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1cc(F)cc(F)c1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H31F2N3O2/c25-20-10-16(11-21(26)12-20)1-2-27-23(31)29-5-3-28(4-6-29)22(30)24-13-17-7-18(14-24)9-19(8-17)15-24/h10-12,17-19H,1-9,13-15H2,(H,27,31)
InChIKeyIXCRXTODNXZVKT-UHFFFAOYSA-N
XLogP3.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenethyladamantane-1-carboxamide
CID 2787235
2-(1-adamantyl)-N-(4-fluorobenzyl)acetamide
CID 2850229
adamantanyl-N-(1-carbamoyl-2-phenylethyl)carboxamide
CID 2973493
N-(4-phenylbutyl)adamantane-1-carboxamide
CID 2841743
(S)-N-(1-(2-(4-fluorophenyl)ethyl)pyrrolidin-3-yl)-1-adamantanecarboxamide
CID 9885726
N-[1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 18411797
N-[1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 18411801
N-(2-[4-(Phenylmethyl)-1-piperazinyl]ethyl)tricyclo[3,3,1,13,7]-decane-1-carboxamide Dihydrochloride
CID 45262462
N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-5-phenyladamantane-1-carboxamide
CID 130269234
3-methyl-5-phenyl-N-(piperidin-4-ylmethyl)adamantane-1-carboxamide
CID 130269237
3-(4-fluorophenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269419
N-(2-aminoethyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 130269616

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide (CID 86874987) is 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide is O=C(NCCc1cc(F)cc(F)c1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is IXCRXTODNXZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O2/c25-20-10-16(11-21(26)12-20)1-2-27-23(31)29-5-3-28(4-6-29)22(30)24-13-17-7-18(14-24)9-19(8-17)15-24/h10-12,17-19H,1-9,13-15H2,(H,27,31).
What are the key properties of 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide?
4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 86874987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).