7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide

C23H35F2N3O2 — CID 66905288

IUPAC7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide
SMILESCOC1Cc2ccc(C(N)=O)cc2C(C)(C)C1NCCNCC1CCC(F)(F)CC1
InChIInChI=1S/C23H35F2N3O2/c1-22(2)18-12-17(21(26)29)5-4-16(18)13-19(30-3)20(22)28-11-10-27-14-15-6-8-23(24,25)9-7-15/h4-5,12,15,19-20,27-28H,6-11,13-14H2,1-3H3,(H2,26,29)
InChIKeyQHQLLJCKKRRTHT-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.01
Rot. Bonds8

About 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide

7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide (PubChem CID 66905288) has the molecular formula C23H35F2N3O2 and a molecular weight of 423.55 g/mol. Its IUPAC name is 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide.

Molecular Properties

Compound Name7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide
PubChem CID66905288
Molecular FormulaC23H35F2N3O2
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Name7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide
SMILESCOC1Cc2ccc(C(N)=O)cc2C(C)(C)C1NCCNCC1CCC(F)(F)CC1
InChIInChI=1S/C23H35F2N3O2/c1-22(2)18-12-17(21(26)29)5-4-16(18)13-19(30-3)20(22)28-11-10-27-14-15-6-8-23(24,25)9-7-15/h4-5,12,15,19-20,27-28H,6-11,13-14H2,1-3H3,(H2,26,29)
InChIKeyQHQLLJCKKRRTHT-UHFFFAOYSA-N
XLogP3.01
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide?
The IUPAC name of 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide (CID 66905288) is 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide.
What is the SMILES notation for 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide?
The canonical SMILES for 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide is COC1Cc2ccc(C(N)=O)cc2C(C)(C)C1NCCNCC1CCC(F)(F)CC1.
What is the InChIKey of 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide?
The InChIKey is QHQLLJCKKRRTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N3O2/c1-22(2)18-12-17(21(26)29)5-4-16(18)13-19(30-3)20(22)28-11-10-27-14-15-6-8-23(24,25)9-7-15/h4-5,12,15,19-20,27-28H,6-11,13-14H2,1-3H3,(H2,26,29).
What are the key properties of 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide?
7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide has a molecular weight of 423.55 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4,4-difluorocyclohexyl)methylamino]ethylamino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide is sourced from PubChem (CID 66905288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).