(3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C28H29ClF3N5O3 — CID 155126795

IUPAC(3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-c1ccc(C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1
InChIInChI=1S/C28H29ClF3N5O3/c1-16-12-19(29)6-7-20(16)17-2-4-18(5-3-17)24(28(30,31)32)40-23-13-22(35-26(33)36-23)37-10-8-27(9-11-37)14-21(25(38)39)34-15-27/h2-7,12-13,21,24,34H,8-11,14-15H2,1H3,(H,38,39)(H2,33,35,36)/t21-,24?/m0/s1
InChIKeyBIBZPNDXGSPIEO-XEGCMXMBSA-N
MW576.02 g/mol
LogP5.40
Rot. Bonds6

About (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126795) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126795
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Name(3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-c1ccc(C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1
InChIInChI=1S/C28H29ClF3N5O3/c1-16-12-19(29)6-7-20(16)17-2-4-18(5-3-17)24(28(30,31)32)40-23-13-22(35-26(33)36-23)37-10-8-27(9-11-37)14-21(25(38)39)34-15-27/h2-7,12-13,21,24,34H,8-11,14-15H2,1H3,(H,38,39)(H2,33,35,36)/t21-,24?/m0/s1
InChIKeyBIBZPNDXGSPIEO-XEGCMXMBSA-N
XLogP5.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126795) is (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1cc(Cl)ccc1-c1ccc(C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1.
What is the InChIKey of (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is BIBZPNDXGSPIEO-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-16-12-19(29)6-7-20(16)17-2-4-18(5-3-17)24(28(30,31)32)40-23-13-22(35-26(33)36-23)37-10-8-27(9-11-37)14-21(25(38)39)34-15-27/h2-7,12-13,21,24,34H,8-11,14-15H2,1H3,(H,38,39)(H2,33,35,36)/t21-,24?/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 576.02 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[1-[4-(4-chloro-2-methylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).