CID 140573615

C23H43F3N6O4S — CID 140573615

IUPAC—
SMILESC[S+](=O)([O-])C1CCC(NC2NC(NC3CCCC(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C23H43F3N6O4S/c1-37(33,34)19-7-5-17(6-8-19)27-20-29-21(31-22(30-20)36-15-23(24,25)26)28-18-4-2-3-16(13-18)14-32-9-11-35-12-10-32/h16-22,27-31H,2-15H2,1H3
InChIKeyGUQATFMGKBBHFG-UHFFFAOYSA-N
MW556.70 g/mol
LogP0.84
Rot. Bonds9

About CID 140573615

CID 140573615 (PubChem CID 140573615) has the molecular formula C23H43F3N6O4S and a molecular weight of 556.70 g/mol.

Molecular Properties

Compound NameCID 140573615
PubChem CID140573615
Molecular FormulaC23H43F3N6O4S
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name—
SMILESC[S+](=O)([O-])C1CCC(NC2NC(NC3CCCC(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C23H43F3N6O4S/c1-37(33,34)19-7-5-17(6-8-19)27-20-29-21(31-22(30-20)36-15-23(24,25)26)28-18-4-2-3-16(13-18)14-32-9-11-35-12-10-32/h16-22,27-31H,2-15H2,1H3
InChIKeyGUQATFMGKBBHFG-UHFFFAOYSA-N
XLogP0.84
TPSA121.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 140573726
CID 140573726
CID 140573830
CID 140573830
CID 140573632
CID 140573632
6-ethoxy-4-N-(3-morpholin-4-ylpropyl)-2-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinane-2,4-diamine
CID 140573587
4-ethoxy-6-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)cyclohexyl]-1,3,5-triazinan-2-amine
CID 140573712
2-N-(2-chloropiperidin-4-yl)-4-N-[(4-fluorocyclohexyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinane-2,4-diamine
CID 140573822
CID 140573687
CID 140573687
cis-ethyl (1S,3R)-3-(morpholin-4-ylmethyl)cyclohexane-1-carboxylate
CID 99785632
4-(cyclohexylmethyl)morpholine
CID 641545
3-ethyl-N-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 82711132
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ylmethyl)morpholine;ethane
CID 176921987
2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid
CID 140541920

Frequently Asked Questions

What is the IUPAC name of CID 140573615?
The IUPAC name of CID 140573615 (CID 140573615) is not available.
What is the SMILES notation for CID 140573615?
The canonical SMILES for CID 140573615 is C[S+](=O)([O-])C1CCC(NC2NC(NC3CCCC(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1.
What is the InChIKey of CID 140573615?
The InChIKey is GUQATFMGKBBHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43F3N6O4S/c1-37(33,34)19-7-5-17(6-8-19)27-20-29-21(31-22(30-20)36-15-23(24,25)26)28-18-4-2-3-16(13-18)14-32-9-11-35-12-10-32/h16-22,27-31H,2-15H2,1H3.
What are the key properties of CID 140573615?
CID 140573615 has a molecular weight of 556.70 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140573615 is sourced from PubChem (CID 140573615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).