3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C24H43ClF3N7O — CID 155150636

IUPAC3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCNC(C(F)(F)F)C1)C1CC2(CCCC2)CCC(Cl)CN1
InChIInChI=1S/C24H43ClF3N7O/c25-15-3-7-23(5-1-2-6-23)11-16(33-12-15)20(21(29)30)22(36)34-17-13-31-8-4-18(17)35-10-9-32-19(14-35)24(26,27)28/h15-21,31-33H,1-14,29-30H2,(H,34,36)
InChIKeyZCHYPQSJHMUEOL-UHFFFAOYSA-N
MW538.10 g/mol
LogP0.84
Rot. Bonds5

About 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150636) has the molecular formula C24H43ClF3N7O and a molecular weight of 538.10 g/mol. Its IUPAC name is 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150636
Molecular FormulaC24H43ClF3N7O
Molecular Weight538.10 g/mol
Exact Mass537.32
IUPAC Name3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCNC(C(F)(F)F)C1)C1CC2(CCCC2)CCC(Cl)CN1
InChIInChI=1S/C24H43ClF3N7O/c25-15-3-7-23(5-1-2-6-23)11-16(33-12-15)20(21(29)30)22(36)34-17-13-31-8-4-18(17)35-10-9-32-19(14-35)24(26,27)28/h15-21,31-33H,1-14,29-30H2,(H,34,36)
InChIKeyZCHYPQSJHMUEOL-UHFFFAOYSA-N
XLogP0.84
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.10
LogP ≤ 50.84
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-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150636) is 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-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(CCCC2)CCC(Cl)CN1.
What is the InChIKey of 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ZCHYPQSJHMUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43ClF3N7O/c25-15-3-7-23(5-1-2-6-23)11-16(33-12-15)20(21(29)30)22(36)34-17-13-31-8-4-18(17)35-10-9-32-19(14-35)24(26,27)28/h15-21,31-33H,1-14,29-30H2,(H,34,36).
What are the key properties of 3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 538.10 g/mol, XLogP of 0.84, 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-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).