3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C31H55ClF3N7O — CID 155150934

IUPAC3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCCN1CCC(N2CCNC(C(F)(F)F)C2)C(NC(=O)C(C(N)N)C2CC34CCCCC3(CC(Cl)CN2)C4)C1
InChIInChI=1S/C31H55ClF3N7O/c1-2-3-4-7-12-41-13-8-24(42-14-11-38-25(19-42)31(33,34)35)23(18-41)40-28(43)26(27(36)37)22-16-30-10-6-5-9-29(30,20-30)15-21(32)17-39-22/h21-27,38-39H,2-20,36-37H2,1H3,(H,40,43)
InChIKeyITWOPGVYDNTMDL-UHFFFAOYSA-N
MW634.28 g/mol
LogP3.13
Rot. Bonds10

About 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150934) has the molecular formula C31H55ClF3N7O and a molecular weight of 634.28 g/mol. Its IUPAC name is 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150934
Molecular FormulaC31H55ClF3N7O
Molecular Weight634.28 g/mol
Exact Mass633.41
IUPAC Name3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCCN1CCC(N2CCNC(C(F)(F)F)C2)C(NC(=O)C(C(N)N)C2CC34CCCCC3(CC(Cl)CN2)C4)C1
InChIInChI=1S/C31H55ClF3N7O/c1-2-3-4-7-12-41-13-8-24(42-14-11-38-25(19-42)31(33,34)35)23(18-41)40-28(43)26(27(36)37)22-16-30-10-6-5-9-29(30,20-30)15-21(32)17-39-22/h21-27,38-39H,2-20,36-37H2,1H3,(H,40,43)
InChIKeyITWOPGVYDNTMDL-UHFFFAOYSA-N
XLogP3.13
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.28
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150934) is 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCCCCN1CCC(N2CCNC(C(F)(F)F)C2)C(NC(=O)C(C(N)N)C2CC34CCCCC3(CC(Cl)CN2)C4)C1.
What is the InChIKey of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ITWOPGVYDNTMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55ClF3N7O/c1-2-3-4-7-12-41-13-8-24(42-14-11-38-25(19-42)31(33,34)35)23(18-41)40-28(43)26(27(36)37)22-16-30-10-6-5-9-29(30,20-30)15-21(32)17-39-22/h21-27,38-39H,2-20,36-37H2,1H3,(H,40,43).
What are the key properties of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 634.28 g/mol, XLogP of 3.13, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.4.1.01,8]tridecan-3-yl)-N-[1-hexyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).