N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine

C42H66F3NOS — CID 165021806

IUPACN-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine
SMILESFC1CC(F)C(C2CCC(N(C3CCCCC3)C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6SC45)CC3)CC2)C(F)C1
InChIInChI=1S/C42H66F3NOS/c43-27-23-35(44)39(36(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-11-32-33-21-22-38-40(42(33)48-41(31)32)34-9-4-5-12-37(34)47-38/h25-42H,1-24H2
InChIKeyJYNXXEJVWRDWOC-UHFFFAOYSA-N
MW690.06 g/mol
LogP11.05
Rot. Bonds5

About N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine

N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine (PubChem CID 165021806) has the molecular formula C42H66F3NOS and a molecular weight of 690.06 g/mol. Its IUPAC name is N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine
PubChem CID165021806
Molecular FormulaC42H66F3NOS
Molecular Weight690.06 g/mol
Exact Mass689.48
IUPAC NameN-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine
SMILESFC1CC(F)C(C2CCC(N(C3CCCCC3)C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6SC45)CC3)CC2)C(F)C1
InChIInChI=1S/C42H66F3NOS/c43-27-23-35(44)39(36(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-11-32-33-21-22-38-40(42(33)48-41(31)32)34-9-4-5-12-37(34)47-38/h25-42H,1-24H2
InChIKeyJYNXXEJVWRDWOC-UHFFFAOYSA-N
XLogP11.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.06
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine with MolForge

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Related Compounds

N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164965456
N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165006459
N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine
CID 165050218
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165026793
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-amine
CID 165085568
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-amine
CID 165007976
N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-3-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-dicyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165055213
9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 165102023
N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 165030100
N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
CID 164996344
N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine
CID 165016978
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine
CID 165020562

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine (CID 165021806) is N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine is FC1CC(F)C(C2CCC(N(C3CCCCC3)C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6SC45)CC3)CC2)C(F)C1.
What is the InChIKey of N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine?
The InChIKey is JYNXXEJVWRDWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66F3NOS/c43-27-23-35(44)39(36(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-11-32-33-21-22-38-40(42(33)48-41(31)32)34-9-4-5-12-37(34)47-38/h25-42H,1-24H2.
What are the key properties of N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine?
N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 690.06 g/mol, XLogP of 11.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 165021806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).