N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O6 — CID 155853896

IUPACN-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccnc1CN1CCC2(CC1)CC(NC(=O)C1CC1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c1-15-3-2-9-21-18(15)14-23-10-7-20(8-11-23)13-17(6-12-25-20)22-19(24)16-4-5-16;2*3-2(4,5)1(6)7/h2-3,9,16-17H,4-8,10-14H2,1H3,(H,22,24);2*(H,6,7)
InChIKeyNLHZKRGGLSGCPN-UHFFFAOYSA-N
MW571.52 g/mol
LogP3.70
Rot. Bonds4

About N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)

N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853896) has the molecular formula C24H31F6N3O6 and a molecular weight of 571.52 g/mol. Its IUPAC name is N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853896
Molecular FormulaC24H31F6N3O6
Molecular Weight571.52 g/mol
Exact Mass571.21
IUPAC NameN-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccnc1CN1CCC2(CC1)CC(NC(=O)C1CC1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c1-15-3-2-9-21-18(15)14-23-10-7-20(8-11-23)13-17(6-12-25-20)22-19(24)16-4-5-16;2*3-2(4,5)1(6)7/h2-3,9,16-17H,4-8,10-14H2,1H3,(H,22,24);2*(H,6,7)
InChIKeyNLHZKRGGLSGCPN-UHFFFAOYSA-N
XLogP3.70
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R)-9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 98897720
N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 98897002
(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847801
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 98897243
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155825891
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846143
N-[(3-methyl-2-pyridinyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79904113
N-[(5S,9S)-2-(pyridin-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzamide
CID 124780353

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155853896) is N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cccnc1CN1CCC2(CC1)CC(NC(=O)C1CC1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NLHZKRGGLSGCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2C2HF3O2/c1-15-3-2-9-21-18(15)14-23-10-7-20(8-11-23)13-17(6-12-25-20)22-19(24)16-4-5-16;2*3-2(4,5)1(6)7/h2-3,9,16-17H,4-8,10-14H2,1H3,(H,22,24);2*(H,6,7).
What are the key properties of N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).