N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C27H35ClFN5O2 — CID 139427932

IUPACN-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3C3CCC(F)CC3)CC2)n1
InChIInChI=1S/C27H35ClFN5O2/c1-19(35)30-25-9-14-34(31-25)26(36)32-15-11-27(12-16-32)10-2-13-33(27)18-21-3-6-22(28)17-24(21)20-4-7-23(29)8-5-20/h3,6,9,14,17,20,23H,2,4-5,7-8,10-13,15-16,18H2,1H3,(H,30,31,35)
InChIKeyZBDHDPHBDCGTCW-UHFFFAOYSA-N
MW516.06 g/mol
LogP5.59
Rot. Bonds4

About N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 139427932) has the molecular formula C27H35ClFN5O2 and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID139427932
Molecular FormulaC27H35ClFN5O2
Molecular Weight516.06 g/mol
Exact Mass515.25
IUPAC NameN-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3C3CCC(F)CC3)CC2)n1
InChIInChI=1S/C27H35ClFN5O2/c1-19(35)30-25-9-14-34(31-25)26(36)32-15-11-27(12-16-32)10-2-13-33(27)18-21-3-6-22(28)17-24(21)20-4-7-23(29)8-5-20/h3,6,9,14,17,20,23H,2,4-5,7-8,10-13,15-16,18H2,1H3,(H,30,31,35)
InChIKeyZBDHDPHBDCGTCW-UHFFFAOYSA-N
XLogP5.59
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 139427932) is N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3C3CCC(F)CC3)CC2)n1.
What is the InChIKey of N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is ZBDHDPHBDCGTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O2/c1-19(35)30-25-9-14-34(31-25)26(36)32-15-11-27(12-16-32)10-2-13-33(27)18-21-3-6-22(28)17-24(21)20-4-7-23(29)8-5-20/h3,6,9,14,17,20,23H,2,4-5,7-8,10-13,15-16,18H2,1H3,(H,30,31,35).
What are the key properties of N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 516.06 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 139427932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).