CID 140573830

C23H40F6N6O3S — CID 140573830

IUPAC—
SMILESO=[S+]([O-])(C1CCCCC1)N1CCC(NC2NC(NC3CCCC(C(F)(F)F)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C23H40F6N6O3S/c24-22(25,26)14-38-21-33-19(32-20(34-21)31-17-6-4-5-15(13-17)23(27,28)29)30-16-9-11-35(12-10-16)39(36,37)18-7-2-1-3-8-18/h15-21,30-34H,1-14H2
InChIKeyYHRPFPGSJYCBOK-UHFFFAOYSA-N
MW594.67 g/mol
LogP2.84
Rot. Bonds8

About CID 140573830

CID 140573830 (PubChem CID 140573830) has the molecular formula C23H40F6N6O3S and a molecular weight of 594.67 g/mol.

Molecular Properties

Compound NameCID 140573830
PubChem CID140573830
Molecular FormulaC23H40F6N6O3S
Molecular Weight594.67 g/mol
Exact Mass594.28
IUPAC Name—
SMILESO=[S+]([O-])(C1CCCCC1)N1CCC(NC2NC(NC3CCCC(C(F)(F)F)C3)NC(OCC(F)(F)F)N2)CC1
InChIInChI=1S/C23H40F6N6O3S/c24-22(25,26)14-38-21-33-19(32-20(34-21)31-17-6-4-5-15(13-17)23(27,28)29)30-16-9-11-35(12-10-16)39(36,37)18-7-2-1-3-8-18/h15-21,30-34H,1-14H2
InChIKeyYHRPFPGSJYCBOK-UHFFFAOYSA-N
XLogP2.84
TPSA112.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 140573844
CID 140573844
CID 140573726
CID 140573726
CID 140573615
CID 140573615
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
CID 140573687
CID 140573687
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
1-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]piperidin-4-amine
CID 64757172
2-[4-[[3-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]acetamide
CID 64759422
N-cyclohexyl-4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 67483352
N-[3-(trifluoromethyl)cyclohexyl]pyrrolidin-3-amine
CID 79731027

Frequently Asked Questions

What is the IUPAC name of CID 140573830?
The IUPAC name of CID 140573830 (CID 140573830) is not available.
What is the SMILES notation for CID 140573830?
The canonical SMILES for CID 140573830 is O=[S+]([O-])(C1CCCCC1)N1CCC(NC2NC(NC3CCCC(C(F)(F)F)C3)NC(OCC(F)(F)F)N2)CC1.
What is the InChIKey of CID 140573830?
The InChIKey is YHRPFPGSJYCBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F6N6O3S/c24-22(25,26)14-38-21-33-19(32-20(34-21)31-17-6-4-5-15(13-17)23(27,28)29)30-16-9-11-35(12-10-16)39(36,37)18-7-2-1-3-8-18/h15-21,30-34H,1-14H2.
What are the key properties of CID 140573830?
CID 140573830 has a molecular weight of 594.67 g/mol, XLogP of 2.84, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140573830 is sourced from PubChem (CID 140573830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).