3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C25H45ClF3N7O — CID 155150734

IUPAC3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCNC(C(F)(F)F)C1)C1CC2(CCCCC2)CCC(Cl)CN1
InChIInChI=1S/C25H45ClF3N7O/c26-16-4-8-24(6-2-1-3-7-24)12-17(34-13-16)21(22(30)31)23(37)35-18-14-32-9-5-19(18)36-11-10-33-20(15-36)25(27,28)29/h16-22,32-34H,1-15,30-31H2,(H,35,37)
InChIKeyOZIKXNFNTIVRCH-UHFFFAOYSA-N
MW552.13 g/mol
LogP1.23
Rot. Bonds5

About 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150734) has the molecular formula C25H45ClF3N7O and a molecular weight of 552.13 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150734
Molecular FormulaC25H45ClF3N7O
Molecular Weight552.13 g/mol
Exact Mass551.33
IUPAC Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCNC(C(F)(F)F)C1)C1CC2(CCCCC2)CCC(Cl)CN1
InChIInChI=1S/C25H45ClF3N7O/c26-16-4-8-24(6-2-1-3-7-24)12-17(34-13-16)21(22(30)31)23(37)35-18-14-32-9-5-19(18)36-11-10-33-20(15-36)25(27,28)29/h16-22,32-34H,1-15,30-31H2,(H,35,37)
InChIKeyOZIKXNFNTIVRCH-UHFFFAOYSA-N
XLogP1.23
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.13
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150734) is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCNC(C(F)(F)F)C1)C1CC2(CCCCC2)CCC(Cl)CN1.
What is the InChIKey of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is OZIKXNFNTIVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClF3N7O/c26-16-4-8-24(6-2-1-3-7-24)12-17(34-13-16)21(22(30)31)23(37)35-18-14-32-9-5-19(18)36-11-10-33-20(15-36)25(27,28)29/h16-22,32-34H,1-15,30-31H2,(H,35,37).
What are the key properties of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 552.13 g/mol, XLogP of 1.23, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).