1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 118746221

IUPAC1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(CN2CCC3(CC2)COCCN3CC2CC2)[nH]1
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)10-20-7-8-21-12-16(20)3-5-19(6-4-16)11-15-9-17-13-18-15;2*3-2(4,5)1(6)7/h9,13-14H,1-8,10-12H2,(H,17,18);2*(H,6,7)
InChIKeySEOUUBMFQJZHAP-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.75
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746221) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746221
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(CN2CCC3(CC2)COCCN3CC2CC2)[nH]1
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)10-20-7-8-21-12-16(20)3-5-19(6-4-16)11-15-9-17-13-18-15;2*3-2(4,5)1(6)7/h9,13-14H,1-8,10-12H2,(H,17,18);2*(H,6,7)
InChIKeySEOUUBMFQJZHAP-UHFFFAOYSA-N
XLogP2.75
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746221) is 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(CN2CCC3(CC2)COCCN3CC2CC2)[nH]1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SEOUUBMFQJZHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)10-20-7-8-21-12-16(20)3-5-19(6-4-16)11-15-9-17-13-18-15;2*3-2(4,5)1(6)7/h9,13-14H,1-8,10-12H2,(H,17,18);2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).