CID 171383045

C55H59Cl2F4IN6O6 — CID 171383045

IUPAC—
SMILESCCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIInChI=1S/C34H38Cl2FN3O4.C21H21F3IN3O2/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42;22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44);4-7,9,17,26-27,30H,1-3,8,10-11H2/t;17-/m.0/s1
InChIKeyKNRVXAJOTFHXHN-NNKFRZKZSA-N
MW1173.91 g/mol
LogP10.59
Rot. Bonds9

About CID 171383045

CID 171383045 (PubChem CID 171383045) has the molecular formula C55H59Cl2F4IN6O6 and a molecular weight of 1173.91 g/mol.

Molecular Properties

Compound NameCID 171383045
PubChem CID171383045
Molecular FormulaC55H59Cl2F4IN6O6
Molecular Weight1173.91 g/mol
Exact Mass1172.29
IUPAC Name—
SMILESCCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIInChI=1S/C34H38Cl2FN3O4.C21H21F3IN3O2/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42;22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44);4-7,9,17,26-27,30H,1-3,8,10-11H2/t;17-/m.0/s1
InChIKeyKNRVXAJOTFHXHN-NNKFRZKZSA-N
XLogP10.59
TPSA163.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.91
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 162164954
CID 162164954
CID 156860455
CID 156860455
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
CID 118458373
CID 118458373
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 69102499
CID 171383053
CID 171383053
[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
CID 166640206
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 58222307
CID 175866271
CID 175866271
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
CID 58222142
CID 118458385
CID 118458385
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072

Frequently Asked Questions

What is the IUPAC name of CID 171383045?
The IUPAC name of CID 171383045 (CID 171383045) is not available.
What is the SMILES notation for CID 171383045?
The canonical SMILES for CID 171383045 is CCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.
What is the InChIKey of CID 171383045?
The InChIKey is KNRVXAJOTFHXHN-NNKFRZKZSA-N. The full InChI is InChI=1S/C34H38Cl2FN3O4.C21H21F3IN3O2/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42;22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44);4-7,9,17,26-27,30H,1-3,8,10-11H2/t;17-/m.0/s1.
What are the key properties of CID 171383045?
CID 171383045 has a molecular weight of 1173.91 g/mol, XLogP of 10.59, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171383045 is sourced from PubChem (CID 171383045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).