3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

C27H35F2N5O2 — CID 165141844

IUPAC3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESN[C@@H]1CCN(C(=O)N2CCC(Cn3cnc(C(F)F)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H35F2N5O2/c28-25(29)22-15-24(35)33(18-31-22)16-20-8-12-32(17-27(20)10-4-5-11-27)26(36)34-13-9-21(30)14-23(34)19-6-2-1-3-7-19/h1-3,6-7,15,18,20-21,23,25H,4-5,8-14,16-17,30H2/t20?,21-,23+/m1/s1
InChIKeyYDFUPWHNFNYKJI-VBFAWGIDSA-N
MW499.61 g/mol
LogP4.35
Rot. Bonds4

About 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 165141844) has the molecular formula C27H35F2N5O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID165141844
Molecular FormulaC27H35F2N5O2
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESN[C@@H]1CCN(C(=O)N2CCC(Cn3cnc(C(F)F)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H35F2N5O2/c28-25(29)22-15-24(35)33(18-31-22)16-20-8-12-32(17-27(20)10-4-5-11-27)26(36)34-13-9-21(30)14-23(34)19-6-2-1-3-7-19/h1-3,6-7,15,18,20-21,23,25H,4-5,8-14,16-17,30H2/t20?,21-,23+/m1/s1
InChIKeyYDFUPWHNFNYKJI-VBFAWGIDSA-N
XLogP4.35
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 165141844) is 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is N[C@@H]1CCN(C(=O)N2CCC(Cn3cnc(C(F)F)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is YDFUPWHNFNYKJI-VBFAWGIDSA-N. The full InChI is InChI=1S/C27H35F2N5O2/c28-25(29)22-15-24(35)33(18-31-22)16-20-8-12-32(17-27(20)10-4-5-11-27)26(36)34-13-9-21(30)14-23(34)19-6-2-1-3-7-19/h1-3,6-7,15,18,20-21,23,25H,4-5,8-14,16-17,30H2/t20?,21-,23+/m1/s1.
What are the key properties of 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 499.61 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(2S,4R)-4-amino-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 165141844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).