N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C27H35F3N6O2 — CID 135332042

IUPACN-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)N(C)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C27H35F3N6O2/c1-20(37)32(2)24-6-13-36(31-24)25(38)34-14-8-26(9-15-34)7-5-12-35(26)19-21-16-22(27(28,29)30)18-23(17-21)33-10-3-4-11-33/h6,13,16-18H,3-5,7-12,14-15,19H2,1-2H3
InChIKeyWRFYCYZCFCUSJT-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.58
Rot. Bonds4

About N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332042) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332042
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC NameN-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)N(C)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C27H35F3N6O2/c1-20(37)32(2)24-6-13-36(31-24)25(38)34-14-8-26(9-15-34)7-5-12-35(26)19-21-16-22(27(28,29)30)18-23(17-21)33-10-3-4-11-33/h6,13,16-18H,3-5,7-12,14-15,19H2,1-2H3
InChIKeyWRFYCYZCFCUSJT-UHFFFAOYSA-N
XLogP4.58
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332042) is N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)N(C)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is WRFYCYZCFCUSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-20(37)32(2)24-6-13-36(31-24)25(38)34-14-8-26(9-15-34)7-5-12-35(26)19-21-16-22(27(28,29)30)18-23(17-21)33-10-3-4-11-33/h6,13,16-18H,3-5,7-12,14-15,19H2,1-2H3.
What are the key properties of N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 532.61 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).