CID 161167645

C38H52F2N6O4 — CID 161167645

IUPAC—
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.CF.[3H]F.[H][3H]
InChIInChI=1S/C36H42N6O4.CH3F.CH4.FH.H2/c1-35(2,37)33(44)39-30(24-46-23-26-12-6-4-7-13-26)32(43)40-31-22-42(25-38-31)36(3,34(45)41-20-10-11-21-41)29-18-16-28(17-19-29)27-14-8-5-9-15-27;1-2;;;/h4-9,12-19,22,25,30H,10-11,20-21,23-24,37H2,1-3H3,(H,39,44)(H,40,43);1H3;1H4;2*1H/t30-,36?;;;;/m1..../s1/i;;;;1+2/hT
InChIKeyUQTLAUIJDLLDLM-PQEYLYAZSA-N
MW698.88 g/mol
LogP5.93
Rot. Bonds12

About CID 161167645

CID 161167645 (PubChem CID 161167645) has the molecular formula C38H52F2N6O4 and a molecular weight of 698.88 g/mol.

Molecular Properties

Compound NameCID 161167645
PubChem CID161167645
Molecular FormulaC38H52F2N6O4
Molecular Weight698.88 g/mol
Exact Mass698.42
IUPAC Name—
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.CF.[3H]F.[H][3H]
InChIInChI=1S/C36H42N6O4.CH3F.CH4.FH.H2/c1-35(2,37)33(44)39-30(24-46-23-26-12-6-4-7-13-26)32(43)40-31-22-42(25-38-31)36(3,34(45)41-20-10-11-21-41)29-18-16-28(17-19-29)27-14-8-5-9-15-27;1-2;;;/h4-9,12-19,22,25,30H,10-11,20-21,23-24,37H2,1-3H3,(H,39,44)(H,40,43);1H3;1H4;2*1H/t30-,36?;;;;/m1..../s1/i;;;;1+2/hT
InChIKeyUQTLAUIJDLLDLM-PQEYLYAZSA-N
XLogP5.93
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 161167645?
The IUPAC name of CID 161167645 (CID 161167645) is not available.
What is the SMILES notation for CID 161167645?
The canonical SMILES for CID 161167645 is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.CF.[3H]F.[H][3H].
What is the InChIKey of CID 161167645?
The InChIKey is UQTLAUIJDLLDLM-PQEYLYAZSA-N. The full InChI is InChI=1S/C36H42N6O4.CH3F.CH4.FH.H2/c1-35(2,37)33(44)39-30(24-46-23-26-12-6-4-7-13-26)32(43)40-31-22-42(25-38-31)36(3,34(45)41-20-10-11-21-41)29-18-16-28(17-19-29)27-14-8-5-9-15-27;1-2;;;/h4-9,12-19,22,25,30H,10-11,20-21,23-24,37H2,1-3H3,(H,39,44)(H,40,43);1H3;1H4;2*1H/t30-,36?;;;;/m1..../s1/i;;;;1+2/hT.
What are the key properties of CID 161167645?
CID 161167645 has a molecular weight of 698.88 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161167645 is sourced from PubChem (CID 161167645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).