(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione

C35H51F2N5O6 — CID 146116515

IUPAC(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
SMILESO=C1C[C@@H]2CCN(C[C@@H]2CCNC2CCC(F)(F)CC2)C(=O)CN(C2CCN(C(=O)c3ccccc3)CC2)C(=O)COCCOCCN1
InChIInChI=1S/C35H51F2N5O6/c36-35(37)12-6-29(7-13-35)38-14-8-28-23-41-16-9-27(28)22-31(43)39-15-19-47-20-21-48-25-33(45)42(24-32(41)44)30-10-17-40(18-11-30)34(46)26-4-2-1-3-5-26/h1-5,27-30,38H,6-25H2,(H,39,43)/t27-,28-/m0/s1
InChIKeyUMFWFZQSMVASMY-NSOVKSMOSA-N
MW675.82 g/mol
LogP2.70
Rot. Bonds6

About (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione

(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione (PubChem CID 146116515) has the molecular formula C35H51F2N5O6 and a molecular weight of 675.82 g/mol. Its IUPAC name is (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione.

Molecular Properties

Compound Name(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
PubChem CID146116515
Molecular FormulaC35H51F2N5O6
Molecular Weight675.82 g/mol
Exact Mass675.38
IUPAC Name(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
SMILESO=C1C[C@@H]2CCN(C[C@@H]2CCNC2CCC(F)(F)CC2)C(=O)CN(C2CCN(C(=O)c3ccccc3)CC2)C(=O)COCCOCCN1
InChIInChI=1S/C35H51F2N5O6/c36-35(37)12-6-29(7-13-35)38-14-8-28-23-41-16-9-27(28)22-31(43)39-15-19-47-20-21-48-25-33(45)42(24-32(41)44)30-10-17-40(18-11-30)34(46)26-4-2-1-3-5-26/h1-5,27-30,38H,6-25H2,(H,39,43)/t27-,28-/m0/s1
InChIKeyUMFWFZQSMVASMY-NSOVKSMOSA-N
XLogP2.70
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione with MolForge

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Related Compounds

(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116514
N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116466
phenyl-[4-(2-phenylethylamino)piperidin-1-yl]methanone
CID 142654870
benzyl (1S,13S,18R)-13-[4-[(4,4-difluorocyclohexyl)amino]butyl]-9-methyl-3,11,14-trioxo-7-oxa-4,8,12,15,20-pentazatricyclo[16.4.0.06,10]docosa-6(10),8-diene-20-carboxylate
CID 146116537
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
1-(1-benzoylpiperidin-4-yl)-1,3-diazinan-2-one
CID 134793694
4-[1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797710
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896
(1S,6S,8S,17R)-1'-benzoyl-19-(4,4-difluorocyclohexyl)-6-fluorospiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813543
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
4-[1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797290
(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
CID 146116601

Frequently Asked Questions

What is the IUPAC name of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
The IUPAC name of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione (CID 146116515) is (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione.
What is the SMILES notation for (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
The canonical SMILES for (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione is O=C1C[C@@H]2CCN(C[C@@H]2CCNC2CCC(F)(F)CC2)C(=O)CN(C2CCN(C(=O)c3ccccc3)CC2)C(=O)COCCOCCN1.
What is the InChIKey of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
The InChIKey is UMFWFZQSMVASMY-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H51F2N5O6/c36-35(37)12-6-29(7-13-35)38-14-8-28-23-41-16-9-27(28)22-31(43)39-15-19-47-20-21-48-25-33(45)42(24-32(41)44)30-10-17-40(18-11-30)34(46)26-4-2-1-3-5-26/h1-5,27-30,38H,6-25H2,(H,39,43)/t27-,28-/m0/s1.
What are the key properties of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione has a molecular weight of 675.82 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione is sourced from PubChem (CID 146116515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).