N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C28H39F2N5 — CID 166627789

IUPACN-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESFC1(F)CCC(NCCCCN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIInChI=1S/C28H39F2N5/c29-28(30)12-10-23(11-13-28)31-14-1-2-17-35(26-9-3-6-21-7-4-16-33-27(21)26)20-24-18-25-22(19-34-24)8-5-15-32-25/h4-5,7-8,15-16,23-24,26,31,34H,1-3,6,9-14,17-20H2/t24-,26+/m1/s1
InChIKeyZHQDIVFVUGRKLD-RSXGOPAZSA-N
MW483.65 g/mol
LogP4.82
Rot. Bonds9

About N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 166627789) has the molecular formula C28H39F2N5 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID166627789
Molecular FormulaC28H39F2N5
Molecular Weight483.65 g/mol
Exact Mass483.32
IUPAC NameN-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESFC1(F)CCC(NCCCCN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIInChI=1S/C28H39F2N5/c29-28(30)12-10-23(11-13-28)31-14-1-2-17-35(26-9-3-6-21-7-4-16-33-27(21)26)20-24-18-25-22(19-34-24)8-5-15-32-25/h4-5,7-8,15-16,23-24,26,31,34H,1-3,6,9-14,17-20H2/t24-,26+/m1/s1
InChIKeyZHQDIVFVUGRKLD-RSXGOPAZSA-N
XLogP4.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 166627789) is N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is FC1(F)CCC(NCCCCN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is ZHQDIVFVUGRKLD-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H39F2N5/c29-28(30)12-10-23(11-13-28)31-14-1-2-17-35(26-9-3-6-21-7-4-16-33-27(21)26)20-24-18-25-22(19-34-24)8-5-15-32-25/h4-5,7-8,15-16,23-24,26,31,34H,1-3,6,9-14,17-20H2/t24-,26+/m1/s1.
What are the key properties of N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 483.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 166627789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).