3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C25H45ClF3N7O — CID 155150851

IUPAC3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1)C1NCC(Cl)CCC12CCCCC2
InChIInChI=1S/C25H45ClF3N7O/c26-17-4-8-24(6-2-1-3-7-24)21(33-14-17)20(22(30)31)23(37)34-18-15-32-9-5-19(18)36-12-10-35(11-13-36)16-25(27,28)29/h17-22,32-33H,1-16,30-31H2,(H,34,37)
InChIKeyWQVCOTHCKBTITM-UHFFFAOYSA-N
MW552.13 g/mol
LogP1.18
Rot. Bonds6

About 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150851) has the molecular formula C25H45ClF3N7O and a molecular weight of 552.13 g/mol. Its IUPAC name is 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150851
Molecular FormulaC25H45ClF3N7O
Molecular Weight552.13 g/mol
Exact Mass551.33
IUPAC Name3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1)C1NCC(Cl)CCC12CCCCC2
InChIInChI=1S/C25H45ClF3N7O/c26-17-4-8-24(6-2-1-3-7-24)21(33-14-17)20(22(30)31)23(37)34-18-15-32-9-5-19(18)36-12-10-35(11-13-36)16-25(27,28)29/h17-22,32-33H,1-16,30-31H2,(H,34,37)
InChIKeyWQVCOTHCKBTITM-UHFFFAOYSA-N
XLogP1.18
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.13
LogP ≤ 51.18
H-Bond Donors ≤ 55
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-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150851) is 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN(CC(F)(F)F)CC1)C1NCC(Cl)CCC12CCCCC2.
What is the InChIKey of 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is WQVCOTHCKBTITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClF3N7O/c26-17-4-8-24(6-2-1-3-7-24)21(33-14-17)20(22(30)31)23(37)34-18-15-32-9-5-19(18)36-12-10-35(11-13-36)16-25(27,28)29/h17-22,32-33H,1-16,30-31H2,(H,34,37).
What are the key properties of 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 552.13 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).