(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide

C25H33FN2O — CID 137436257

IUPAC(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4C[C@]5(CCF)C[C@@](c6ccccc6)(C2)C45C3)CC1
InChIInChI=1S/C25H33FN2O/c26-11-10-23-13-18-12-22(21(29)28-20-8-6-19(27)7-9-20)14-24(16-23,25(18,23)15-22)17-4-2-1-3-5-17/h1-5,18-20H,6-16,27H2,(H,28,29)/t18?,19?,20?,22?,23-,24-,25?/m1/s1
InChIKeyNHNSPBSOEVYLTC-OBSDEHBSSA-N
MW396.55 g/mol
LogP4.25
Rot. Bonds5

About (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide

(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide (PubChem CID 137436257) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide
PubChem CID137436257
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4C[C@]5(CCF)C[C@@](c6ccccc6)(C2)C45C3)CC1
InChIInChI=1S/C25H33FN2O/c26-11-10-23-13-18-12-22(21(29)28-20-8-6-19(27)7-9-20)14-24(16-23,25(18,23)15-22)17-4-2-1-3-5-17/h1-5,18-20H,6-16,27H2,(H,28,29)/t18?,19?,20?,22?,23-,24-,25?/m1/s1
InChIKeyNHNSPBSOEVYLTC-OBSDEHBSSA-N
XLogP4.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
(3S)-5-(fluoromethyl)-3-phenyl-N-piperidin-4-yltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908966
N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide
CID 175626949
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
CID 162525365
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-(4-aminocyclohexyl)-1-benzylcyclopropane-1-carboxamide
CID 119477938
N-(4-aminocyclohexyl)-6-(methylsulfanylmethyl)-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
CID 162525888
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide?
The IUPAC name of (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide (CID 137436257) is (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide.
What is the SMILES notation for (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide?
The canonical SMILES for (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide is NC1CCC(NC(=O)C23CC4C[C@]5(CCF)C[C@@](c6ccccc6)(C2)C45C3)CC1.
What is the InChIKey of (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide?
The InChIKey is NHNSPBSOEVYLTC-OBSDEHBSSA-N. The full InChI is InChI=1S/C25H33FN2O/c26-11-10-23-13-18-12-22(21(29)28-20-8-6-19(27)7-9-20)14-24(16-23,25(18,23)15-22)17-4-2-1-3-5-17/h1-5,18-20H,6-16,27H2,(H,28,29)/t18?,19?,20?,22?,23-,24-,25?/m1/s1.
What are the key properties of (3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide?
(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide has a molecular weight of 396.55 g/mol, XLogP of 4.25, 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)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide is sourced from PubChem (CID 137436257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).