(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide

C25H35FN2O — CID 137436155

IUPAC(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4C[C@@](CCF)(C2)C[C@](c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C25H35FN2O/c26-11-10-23-12-18-13-24(15-23,19-4-2-1-3-5-19)17-25(14-18,16-23)22(29)28-21-8-6-20(27)7-9-21/h1-5,18,20-21H,6-17,27H2,(H,28,29)/t18?,20?,21?,23-,24-,25?/m1/s1
InChIKeyHAOUSVAXPCHKDC-IZPSXBENSA-N
MW398.57 g/mol
LogP4.64
Rot. Bonds5

About (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide

(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide (PubChem CID 137436155) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
PubChem CID137436155
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4C[C@@](CCF)(C2)C[C@](c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C25H35FN2O/c26-11-10-23-12-18-13-24(15-23,19-4-2-1-3-5-19)17-25(14-18,16-23)22(29)28-21-8-6-20(27)7-9-21/h1-5,18,20-21H,6-17,27H2,(H,28,29)/t18?,20?,21?,23-,24-,25?/m1/s1
InChIKeyHAOUSVAXPCHKDC-IZPSXBENSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide?
The IUPAC name of (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide (CID 137436155) is (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide.
What is the SMILES notation for (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide?
The canonical SMILES for (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide is NC1CCC(NC(=O)C23CC4C[C@@](CCF)(C2)C[C@](c2ccccc2)(C4)C3)CC1.
What is the InChIKey of (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide?
The InChIKey is HAOUSVAXPCHKDC-IZPSXBENSA-N. The full InChI is InChI=1S/C25H35FN2O/c26-11-10-23-12-18-13-24(15-23,19-4-2-1-3-5-19)17-25(14-18,16-23)22(29)28-21-8-6-20(27)7-9-21/h1-5,18,20-21H,6-17,27H2,(H,28,29)/t18?,20?,21?,23-,24-,25?/m1/s1.
What are the key properties of (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide?
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide is sourced from PubChem (CID 137436155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).