CID 134289571

C29H30Cl2F3N3O2 — CID 134289571

IUPAC—
SMILESO=C(NC1CCCCC1)[C@@H]1NC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H30Cl2F3N3O2/c30-16-9-10-19-21(11-16)36-26(39)29(19)22(18-7-4-8-20(31)23(18)34)24(25(38)35-17-5-2-1-3-6-17)37-28(29)12-27(13-28,14-32)15-33/h4,7-11,17,22,24,37H,1-3,5-6,12-15H2,(H,35,38)(H,36,39)/t22-,24+,29+/m0/s1
InChIKeyZVZCZQWVRPGPAX-IQANXLHVSA-N
MW580.48 g/mol
LogP5.98
Rot. Bonds5

About CID 134289571

CID 134289571 (PubChem CID 134289571) has the molecular formula C29H30Cl2F3N3O2 and a molecular weight of 580.48 g/mol.

Molecular Properties

Compound NameCID 134289571
PubChem CID134289571
Molecular FormulaC29H30Cl2F3N3O2
Molecular Weight580.48 g/mol
Exact Mass579.17
IUPAC Name—
SMILESO=C(NC1CCCCC1)[C@@H]1NC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H30Cl2F3N3O2/c30-16-9-10-19-21(11-16)36-26(39)29(19)22(18-7-4-8-20(31)23(18)34)24(25(38)35-17-5-2-1-3-6-17)37-28(29)12-27(13-28,14-32)15-33/h4,7-11,17,22,24,37H,1-3,5-6,12-15H2,(H,35,38)(H,36,39)/t22-,24+,29+/m0/s1
InChIKeyZVZCZQWVRPGPAX-IQANXLHVSA-N
XLogP5.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-2-oxo-5',5'-dipropylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123581448
CID 154010944
CID 154010944
CID 70913811
CID 70913811
CID 176612343
CID 176612343
CID 176612078
CID 176612078
(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
CID 70913960
CID 70913960
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CID 71020646

Frequently Asked Questions

What is the IUPAC name of CID 134289571?
The IUPAC name of CID 134289571 (CID 134289571) is not available.
What is the SMILES notation for CID 134289571?
The canonical SMILES for CID 134289571 is O=C(NC1CCCCC1)[C@@H]1NC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 134289571?
The InChIKey is ZVZCZQWVRPGPAX-IQANXLHVSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O2/c30-16-9-10-19-21(11-16)36-26(39)29(19)22(18-7-4-8-20(31)23(18)34)24(25(38)35-17-5-2-1-3-6-17)37-28(29)12-27(13-28,14-32)15-33/h4,7-11,17,22,24,37H,1-3,5-6,12-15H2,(H,35,38)(H,36,39)/t22-,24+,29+/m0/s1.
What are the key properties of CID 134289571?
CID 134289571 has a molecular weight of 580.48 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134289571 is sourced from PubChem (CID 134289571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).