N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C38H54F2N8O — CID 139511871

IUPACN-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESNCCCCN(C[C@H]1CN(CCC(NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1Cc1cnc[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C38H54F2N8O/c39-38(40)16-13-31(14-17-38)37(49)45-34(29-8-2-1-3-9-29)15-21-46-22-23-47(25-32-24-42-28-44-32)33(26-46)27-48(20-5-4-18-41)35-12-6-10-30-11-7-19-43-36(30)35/h1-3,7-9,11,19,24,28,31,33-35H,4-6,10,12-18,20-23,25-27,41H2,(H,42,44)(H,45,49)/t33-,34?,35+/m1/s1
InChIKeyHVCIOUFVJCBOFT-GWWWGVLJSA-N
MW676.90 g/mol
LogP5.48
Rot. Bonds15

About N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 139511871) has the molecular formula C38H54F2N8O and a molecular weight of 676.90 g/mol. Its IUPAC name is N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID139511871
Molecular FormulaC38H54F2N8O
Molecular Weight676.90 g/mol
Exact Mass676.44
IUPAC NameN-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESNCCCCN(C[C@H]1CN(CCC(NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1Cc1cnc[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C38H54F2N8O/c39-38(40)16-13-31(14-17-38)37(49)45-34(29-8-2-1-3-9-29)15-21-46-22-23-47(25-32-24-42-28-44-32)33(26-46)27-48(20-5-4-18-41)35-12-6-10-30-11-7-19-43-36(30)35/h1-3,7-9,11,19,24,28,31,33-35H,4-6,10,12-18,20-23,25-27,41H2,(H,42,44)(H,45,49)/t33-,34?,35+/m1/s1
InChIKeyHVCIOUFVJCBOFT-GWWWGVLJSA-N
XLogP5.48
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 139511871) is N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is NCCCCN(C[C@H]1CN(CCC(NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1Cc1cnc[nH]1)[C@H]1CCCc2cccnc21.
What is the InChIKey of N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is HVCIOUFVJCBOFT-GWWWGVLJSA-N. The full InChI is InChI=1S/C38H54F2N8O/c39-38(40)16-13-31(14-17-38)37(49)45-34(29-8-2-1-3-9-29)15-21-46-22-23-47(25-32-24-42-28-44-32)33(26-46)27-48(20-5-4-18-41)35-12-6-10-30-11-7-19-43-36(30)35/h1-3,7-9,11,19,24,28,31,33-35H,4-6,10,12-18,20-23,25-27,41H2,(H,42,44)(H,45,49)/t33-,34?,35+/m1/s1.
What are the key properties of N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 676.90 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 139511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).